2-oxo-3-(3-phenoxyphenyl)propanoic acid

• ChemBase ID: 264415
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(C(=O)Cc1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)C(=O)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C15H12O4/c16-14(15(17)18)10-11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9H,10H2,(H,17,18)
• InChIKey: VDZGEHCETBLHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-(3-phenoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-oxo-3-(3-phenoxyphenyl)propanoic acid
• Synonyms: 2-oxo-3-(3-phenoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD09740813
• PubChem SID: 164320325
• PubChem CID: 16793988

CALCULATED PROPERTIES

• Acid pKa: 2.7604601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.725358
• LogD (pH = 7.4): -0.09652235
• Log P: 3.400501
• Molar Refractivity: 68.9524 cm^3
• Polarizability: 26.765808 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%