3-carbamoyl-5-(4-phenylphenyl)benzoic acid

• ChemBase ID: 4150
• Molecular Formular: C20H15NO3
• Molecular Mass: 317.338
• Monoisotopic Mass: 317.10519335
• SMILES: c1(cc(cc(c1)C(=O)N)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: NC(=O)c1cc(cc(c1)c1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)
• InChIKey: LAZPCGBRHLARSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-5-(4-phenylphenyl)benzoic acid
• IUPAC Traditional name: 3-carbamoyl-5-(4-phenylphenyl)benzoic acid
• Synonyms: 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID

Database IDs

• PubChem SID: 46505120; 160967582
• PubChem CID: 5287459

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8078659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.081317
• LogD (pH = 7.4): 0.51716536
• Log P: 3.7759197
• Molar Refractivity: 92.665 cm^3
• Polarizability: 37.432877 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -5.54
• Solubility (Water): 9.15e-04 g/l

DETAILS

DrugBank - DB04583

Drug information: experimental