3-(2-methoxy-4-phenylphenyl)prop-2-enoic acid

• ChemBase ID: 85032
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O=C(/C=C/c1c(cc(cc1)c1ccccc1)OC)O
• Canonical SMILES: COc1cc(ccc1/C=C/C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-19-15-11-14(12-5-3-2-4-6-12)8-7-13(15)9-10-16(17)18/h2-11H,1H3,(H,17,18)
• InChIKey: OOYMEZQUQFBGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-phenylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-methoxy-4-phenylphenyl)prop-2-enoic acid
• Synonyms: 3-(3-methoxy[1,1'-biphenyl]-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD00220673
• PubChem SID: 162072148
• PubChem CID: 5712161

CALCULATED PROPERTIES

• Acid pKa: 4.5075846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5923965
• LogD (pH = 7.4): 0.82280236
• Log P: 3.6256404
• Molar Refractivity: 74.6593 cm^3
• Polarizability: 29.68517 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true