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

• ChemBase ID: 228304
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=C\c1cc(OC)ccc1)(/C(=O)O)\c1ccccc1
• Canonical SMILES: COc1cccc(c1)/C=C(\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C16H14O3/c1-19-14-9-5-6-12(10-14)11-15(16(17)18)13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18)/b15-11+
• InChIKey: NHFFSAQDMSUYHB-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoic acid
• Synonyms: 3-(3-Methoxy-phenyl)-2-phenyl-acrylic acid

Database IDs

• MDL Number: MFCD00598897
• PubChem SID: 164284214
• PubChem CID: 2325628

CALCULATED PROPERTIES

• Acid pKa: 3.9893277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1267722
• LogD (pH = 7.4): 0.48134348
• Log P: 3.6465027
• Molar Refractivity: 73.9752 cm^3
• Polarizability: 28.370638 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.506

Product Information

• Purity: 95%