Synthesis, biological evaluation, theoretical calculations, QSAR and molecular docking studies of novel arylaminonaphthols as potent antioxidants and BChE inhibitors.

A completely green protocol was developed for the synthesis of a series of arylaminonaphthol derivatives in the presence of N-ethylethanolamine (NEEA) as a catalyst under ultrasonic irradiation and solventless conditions. The major assets of this methodology were the use of non-toxic organic medium, available catalyst, mild reaction condition, and good to excellent yield of desired products. All of the synthesized products were screened for their in vitro antioxidant activity using DPPH, ABTS, and Ferric-phenanthroline assays and it was found that most of them are potent antioxidant agents.

Erratum: Crystal structure and Hirshfeld surface analysis of ()-4-(4-hy-droxy-benzyl-idene)-3-methyl-isoxazol-5(4)-one. Corrigendum.

[This corrects the article DOI: 10.1107/S2056989018007867.].

Erratum: Crystal structure and Hirshfeld surface analysis of -[(2-hy-droxy-naphthalen-1-yl)(3-methyl-phen-yl)meth-yl]acetamide. Corrigendum.

[This corrects the article DOI: 10.1107/S2056989018008423.].

Structural study and Hirshfeld surface analysis of ()-4-(2-meth-oxy-benzyl-idene)-3-phenyl-isoxazol-5(4)-one.

The title compound, CHNO, adopts a configuration about the C=C bond. The isoxazole and meth-oxy-benzyl-idene rings are almost coplanar with a dihedral angle of 9.63 (7)° between them.

Crystal structure and Hirshfeld surface analysis of ()-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4)-one.

The title compound, CHNOS crystallizes with two independent mol-ecules ( and ) in the asymmetric unit with = 8. Both mol-ecules are almost planar with a dihedral angle between the isoxazole and thio-phen rings of 3.67 (2)° in mol-ecule and 10.

Synthesis, molecular docking studies, and biological evaluation of novel alkyl bis(4-amino-5-cyanopyrimidine) derivatives.

A series of bis(4-amino-5-cyano-pyrimidines) was synthesized and evaluated as dual inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). To further explore the multifunctional properties of the new derivatives, their antioxidant and antibacterial activities were also tested. The results showed that most of these compounds could effectively inhibit AChE and BChE.

Ene reactions of 2-borylated α-methylstyrenes: a practical route to 4-methylenechromanes and derivatives.

4-Methylenechromanes were prepared via a three-step process from 2-borylated α-methylstyrenes. This sequence is based on a key glyoxylate-ene reaction catalyzed by scandium(iii) triflate. The resulting γ-hydroxy boronates, which cyclise to seven-membered homologues of benzoxaborole on silica gel, were cleanly oxidized with sodium perborate, and then cyclised under Mitsunobu conditions.

Crystal structure and Hirshfeld surface analysis of -[(2-hy-droxy-naphthalen-1-yl)(3-methyl-phen-yl)meth-yl]acetamide.

The title compound, CHNO, is of inter-est as a precursor to biologically active substituted quinolines and related compounds. This compound crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. The dihedral angles between mean planes of the methyl-phenyl ring and the naphthalene ring system are 78.

Crystal structure and Hirshfeld surface analysis of ()-4-(4-hy-droxy-benzyl-idene)-3-methyl-isoxazol-5(4)-one.

The title compound, CHNO, contains an isoxazole and a hy-droxy-benzyl-idene ring, which are inclined to each another by 3.18 (8)°. There is an intra-molecular C-H⋯O contact forming an (7) ring.

A cascade synthesis, in vitro cholinesterases inhibitory activity and docking studies of novel Tacrine-pyranopyrazole derivatives.

In this work, we describe the preparation of some new Tacrine analogues modified with a pyranopyrazole moiety. A one-pot multicomponent reaction of 3-methyl-1H-pyrazol-5(4H)-one, aryl(or hetero)aldehydes, malononitrile and cyclohexanone involving a Friedländer condensation led to the title compounds. The synthesized heterocyclic analogues of this molecule were evaluated in vitro for their AChE and BChE inhibitory activities in search for potent cholinesterase enzyme inhibitors.

4-(2-Nitro-benz-yl)-3-phenyl-3,4-di-hydro-2H-1,4-benzoxazin-2-ol.

The title compound, C21H18N2O4, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitro-benzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.

2-(2-Chloro-8-methyl-quinolin-3-yl)-4-phenyl-1,2-di-hydro-quinazoline.

In the title compound, C24H18ClN3, the di-hydro-quinazoline and methyl-substituted quinoline benzene rings make a dihedral angle of 78.18 (4)° and form dihedral angles of 45.91 (5) and 79.

2-(4-Chloro-phen-yl)-4-phenyl-1,2-di-hydro-quinazoline.

In the title compound, C20H15ClN2, the pyrimidine ring is in a flattened half-chair conformation. The phenyl and chloro-substituted benzene rings form dihedral angles of 84.97 (5) and 80.

2-Hy-droxy-N-(4-meth-oxy-benz-yl)-4-nitro-anilinium chloride.

The crystal structure of the title compound, C(14)H(15)N(2)O(4) (+)·Cl(-), can be described as being composed of layers containing both cations and anions that are staggered along [010]. Two types of the hydrogen bonds are observed, viz. cation-anion and cation-cation.

N-[(2-Chloro-8-methyl-quinolin-3-yl)meth-yl]-4-meth-oxy-aniline.

In the title compound, C(18)H(17)ClN(2)O, the quinoline ring system is essentially planar; the r.m.s.

Diethyl 2,6-dimethyl-pyridine-3,5-dicarboxyl-ate at 100 K.

In the structure of the title compound, C(13)H(17)NO(4), the packing is stabilized by weak C-H⋯O and C-H⋯π inter-actions, resulting in the formation of a three-dimensional network.

Ethyl 4-(2-chloro-quinolin-3-yl)-1-phenyl-1H-pyrrole-3-carboxyl-ate.

In the mol-ecule of the title compound, C(22)H(17)ClN(2)O(2), the dihedral angles formed by the pyrrole ring with the quinoline and phenyl rings are 67.93 (8) and 28.40 (11)°, respectively.