(2Z)-2-(3,4-dimethoxyphenyl)-3-phenylprop-2-enoic acid

• ChemBase ID: 28405
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=C\c1ccccc1)(/c1cc(c(cc1)OC)OC)\C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)/C(=C/c1ccccc1)/C(=O)O
• InChI: InChI=1S/C17H16O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)/b14-10-
• InChIKey: IHXYYTMTGDMOPP-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(3,4-dimethoxyphenyl)-3-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-(3,4-dimethoxyphenyl)-3-phenylprop-2-enoic acid
• Synonyms: (2Z)-2-(3,4-Dimethoxyphenyl)-3-phenylacrylic acid

Database IDs

• MDL Number: MFCD00185140
• PubChem SID: 160991712
• PubChem CID: 805753

CALCULATED PROPERTIES

• Acid pKa: 3.308345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3138989
• LogD (pH = 7.4): 0.06451156
• Log P: 3.4888315
• Molar Refractivity: 80.4384 cm^3
• Polarizability: 30.88544 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false