2-[(4-phenylphenyl)carbamoyl]benzoic acid

• ChemBase ID: 236986
• Molecular Formular: C20H15NO3
• Molecular Mass: 317.338
• Monoisotopic Mass: 317.10519335
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
• InChIKey: SLUINPGXGFUMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenylphenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-phenylphenyl)carbamoyl]benzoic acid
• Synonyms: 2-[(4-phenylphenyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD00560510
• PubChem SID: 164292896
• PubChem CID: 2826191

CALCULATED PROPERTIES

• Acid pKa: 2.9102995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8263495
• LogD (pH = 7.4): 0.88560706
• Log P: 4.369939
• Molar Refractivity: 93.9839 cm^3
• Polarizability: 36.225365 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 3.503

Product Information

• Purity: 95%