Molecule ID: 11484393

IUPAC Name: (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

Description: The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.

SMILES: CCOc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O

SELFIES: [C][C][O][C][=C][C][Branch2][Ring1][C][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 2.8