3-(4-methoxyphenyl)-3-phenylpropanoic acid

• ChemBase ID: 37860
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1c(ccc(c1)C(c1ccccc1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H16O3/c1-19-14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,17,18)
• InChIKey: QNXXQSFDCHDCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-3-phenylpropanoic acid
• Synonyms: 3-(4-Methoxyphenyl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD00425978
• PubChem SID: 161001167
• PubChem CID: 270589

CALCULATED PROPERTIES

• Acid pKa: 4.410374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1966956
• LogD (pH = 7.4): 0.4387312
• Log P: 3.3187146
• Molar Refractivity: 73.0734 cm^3
• Polarizability: 28.469803 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds