(2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid

• ChemBase ID: 41683
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=C\c1c(OC)cccc1)(/C(=O)O)\c1ccccc1
• Canonical SMILES: COc1ccccc1/C=C(\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C16H14O3/c1-19-15-10-6-5-9-13(15)11-14(16(17)18)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,18)/b14-11+
• InChIKey: SJSYJHLLBBSLIH-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid
• Synonyms: 3-(2-Methoxyphenyl)-2-phenylacrylic acid

Database IDs

• CAS Number: 20890-72-6
• MDL Number: MFCD01673866
• PubChem SID: 162046446
• PubChem CID: 1549559

CALCULATED PROPERTIES

• Acid pKa: 4.003439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1403224
• LogD (pH = 7.4): 0.4894087
• Log P: 3.6465027
• Molar Refractivity: 73.9752 cm^3
• Polarizability: 28.37213 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%