4-{2-[(2E)-3-phenylprop-2-enamido]benzamido}benzoic acid

• ChemBase ID: 188639
• Molecular Formular: C23H18N2O4
• Molecular Mass: 386.40002
• Monoisotopic Mass: 386.12665707
• SMILES: C(=O)(c1c(NC(=O)/C=C/c2ccccc2)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C23H18N2O4/c26-21(15-10-16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)22(27)24-18-13-11-17(12-14-18)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/b15-10+
• InChIKey: INJNPBHARAJIKR-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2E)-3-phenylprop-2-enamido]benzamido}benzoic acid
• IUPAC Traditional name: 4-{2-[(2E)-3-phenylprop-2-enamido]benzamido}benzoic acid

Database IDs

• PubChem SID: 164244549
• PubChem CID: 1230926

CALCULATED PROPERTIES

• Acid pKa: 4.1535263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9570923
• LogD (pH = 7.4): 1.2553115
• Log P: 4.3198557
• Molar Refractivity: 114.1269 cm^3
• Polarizability: 41.40498 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds