3-[4-(benzyloxy)phenyl]-2-oxopropanoic acid

• ChemBase ID: 270328
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=O)(C(=O)Cc1ccc(OCc2ccccc2)cc1)O
• Canonical SMILES: O=C(C(=O)O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H14O4/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)
• InChIKey: MVSAOJIYSPMXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-2-oxopropanoic acid
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-2-oxopropanoic acid
• Synonyms: 3-[4-(benzyloxy)phenyl]-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD09735302
• PubChem SID: 164326238
• PubChem CID: 563772

CALCULATED PROPERTIES

• Log P: 3.4670157
• Molar Refractivity: 73.7874 cm^3
• Polarizability: 28.54394 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.917596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92989045
• LogD (pH = 7.4): -0.016585523

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.211

Product Information

• Purity: 95%