4-[2-(3-phenylpropanamido)benzamido]benzoic acid

• ChemBase ID: 193069
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C(=O)(c1c(NC(=O)CCc2ccccc2)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C23H20N2O4/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/h1-9,11-14H,10,15H2,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: CURUTQATMJBDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-phenylpropanamido)benzamido]benzoic acid
• IUPAC Traditional name: 4-[2-(3-phenylpropanamido)benzamido]benzoic acid

Database IDs

• PubChem SID: 164248979
• PubChem CID: 1329240

CALCULATED PROPERTIES

• Acid pKa: 4.1535263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.876569
• LogD (pH = 7.4): 1.1747869
• Log P: 4.239332
• Molar Refractivity: 113.0336 cm^3
• Polarizability: 41.575127 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds