4-(4-chlorophenyl)-3-[(4-methoxyphenyl)carbamoyl]butanoic acid

• ChemBase ID: 13921
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: C(Cc1ccc(cc1)Cl)(C(=O)Nc1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Cc1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C18H18ClNO4/c1-24-16-8-6-15(7-9-16)20-18(23)13(11-17(21)22)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OKUYZTFCXVVBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-[(4-methoxyphenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-3-[(4-methoxyphenyl)carbamoyl]butanoic acid
• Synonyms: 2-(4-Chlorobenzyl)-N-(4-methoxyphenyl)-succinamic acid

Database IDs

• MDL Number: MFCD01079883
• PubChem SID: 160977228
• PubChem CID: 2852346

CALCULATED PROPERTIES

• Acid pKa: 4.020918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1141417
• LogD (pH = 7.4): 0.45660198
• Log P: 3.6035511
• Molar Refractivity: 92.3528 cm^3
• Polarizability: 35.250713 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false