3-[(4-phenoxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 13839
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(Oc2ccccc2)ccc(cc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C16H15NO4/c18-15(10-11-16(19)20)17-12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H,19,20)
• InChIKey: OZZUFAXFPXXPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenoxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-phenoxyphenyl)carbamoyl]propanoic acid
• Synonyms: 4-Oxo-4-[(4-phenoxyphenyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD00406197
• PubChem SID: 160977146
• PubChem CID: 683808

CALCULATED PROPERTIES

• Acid pKa: 3.7800279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8146185
• LogD (pH = 7.4): -0.73533463
• Log P: 2.536106
• Molar Refractivity: 78.0551 cm^3
• Polarizability: 29.738684 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