Molecule ID: 5328779

IUPAC Name: (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

Description: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide.

SMILES: N#C/C(=C\c1ccc(O)c(O)c1)C(O)=NCc1ccccc1

SELFIES: [N][#C][/C][=Branch1][S][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+

Molecular Properties:
- Polar Surface Area: 93.4 Ų
- LogP: 2.4