2-(2-phenylquinoline-4-amido)benzoic acid

• ChemBase ID: 228295
• Molecular Formular: C23H16N2O3
• Molecular Mass: 368.38474
• Monoisotopic Mass: 368.11609238
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H16N2O3/c26-22(25-20-13-7-5-11-17(20)23(27)28)18-14-21(15-8-2-1-3-9-15)24-19-12-6-4-10-16(18)19/h1-14H,(H,25,26)(H,27,28)
• InChIKey: FONQZIKOBUCOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylquinoline-4-amido)benzoic acid
• IUPAC Traditional name: 2-(2-phenylquinoline-4-amido)benzoic acid
• Synonyms: 2-[(2-Phenyl-quinoline-4-carbonyl)-amino]-benzoic acid

Database IDs

• CAS Number: 85-78-9
• MDL Number: MFCD00249844
• PubChem SID: 164284205
• PubChem CID: 2305705

CALCULATED PROPERTIES

• Acid pKa: 3.552697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6211126
• LogD (pH = 7.4): 2.2040029
• Log P: 5.5634437
• Molar Refractivity: 107.5332 cm^3
• Polarizability: 42.887478 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.855

Product Information

• Purity: 95%