Molecule ID: 2237887

IUPAC Name: [2-(benzamidomethyl)-3,4,6-trichlorophenyl] 4-nitrobenzoate

Description: The molecule is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.

SMILES: O=C(Oc1c(Cl)cc(Cl)c(Cl)c1CN=C(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

SELFIES: [O][=C][Branch2][Ring1][P][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]

InChI: InChI=1S/C21H13Cl3N2O5/c22-16-10-17(23)19(31-21(28)13-6-8-14(9-7-13)26(29)30)15(18(16)24)11-25-20(27)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,27)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 5.8