3-[(2E)-2-[(4-benzamidophenyl)formamido]-3-phenylprop-2-enamido]benzoic acid

• ChemBase ID: 192602
• Molecular Formular: C30H23N3O5
• Molecular Mass: 505.52072
• Monoisotopic Mass: 505.16377085
• SMILES: C(=C\c1ccccc1)(\C(=O)Nc1cc(C(=O)O)ccc1)/NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
• Canonical SMILES: O=C(/C(=C\c1ccccc1)/NC(=O)c1ccc(cc1)NC(=O)c1ccccc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C30H23N3O5/c34-27(21-10-5-2-6-11-21)31-24-16-14-22(15-17-24)28(35)33-26(18-20-8-3-1-4-9-20)29(36)32-25-13-7-12-23(19-25)30(37)38/h1-19H,(H,31,34)(H,32,36)(H,33,35)(H,37,38)/b26-18+
• InChIKey: FBKMATATKHLQGM-NLRVBDNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-2-[(4-benzamidophenyl)formamido]-3-phenylprop-2-enamido]benzoic acid
• IUPAC Traditional name: 3-[(2E)-2-[(4-benzamidophenyl)formamido]-3-phenylprop-2-enamido]benzoic acid

Database IDs

• PubChem SID: 164248512
• PubChem CID: 1427924

CALCULATED PROPERTIES

• Acid pKa: 3.918278
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.2489548
• LogD (pH = 7.4): 1.6329434
• Log P: 4.8370385
• Molar Refractivity: 147.8661 cm^3
• Polarizability: 53.830265 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds