3-[(4-chlorophenyl)formamido]-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 11228
• Molecular Formular: C17H16ClNO4
• Molecular Mass: 333.76624
• Monoisotopic Mass: 333.07678568
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C17H16ClNO4/c1-23-14-8-4-11(5-9-14)15(10-16(20)21)19-17(22)12-2-6-13(18)7-3-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: CBWWJKKIMHVAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)formamido]-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)formamido]-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-(4-Chloro-benzoylamino)-3-(4-methoxy-phenyl)-propionic acid

Database IDs

• CAS Number: 332052-54-7
• MDL Number: MFCD01366664
• PubChem SID: 160974535
• PubChem CID: 3135577

CALCULATED PROPERTIES

• Acid pKa: 3.9588664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.444154
• LogD (pH = 7.4): -0.18901756
• Log P: 2.993172
• Molar Refractivity: 86.3679 cm^3
• Polarizability: 33.221615 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false