2-[(4-chlorophenyl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 233017
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C16H14ClNO3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,19)(H,20,21)
• InChIKey: QEVZJOOFVAMXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]-3-phenylpropanoic acid
• Synonyms: 2-[(4-chlorobenzoyl)amino]-3-phenylpropanoic acid

Database IDs

• CAS Number: 59490-33-4
• MDL Number: MFCD01100853
• PubChem SID: 164288927
• PubChem CID: 2826193

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.495166
• LogD (pH = 7.4): 0.02496593
• Log P: 3.3546808
• Molar Refractivity: 80.0354 cm^3
• Polarizability: 30.683409 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6371496
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.515

Product Information

• Purity: 95%