(2E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,4-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 228296
• Molecular Formular: C19H18F2O6
• Molecular Mass: 380.3394264
• Monoisotopic Mass: 380.10714474
• SMILES: C(=C\c1cc(c(OC(F)F)cc1)OC)(\c1cc(c(cc1)OC)OC)/C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(F)F)/C=C(\c1ccc(c(c1)OC)OC)/C(=O)O
• InChI: InChI=1S/C19H18F2O6/c1-24-14-7-5-12(10-17(14)26-3)13(18(22)23)8-11-4-6-15(27-19(20)21)16(9-11)25-2/h4-10,19H,1-3H3,(H,22,23)/b13-8+
• InChIKey: QQYYMQQANNDTRE-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(4-Difluoromethoxy-3-methoxy-phenyl)-2-(3,4-dimethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD03152337
• PubChem SID: 164284206
• PubChem CID: 2344560

CALCULATED PROPERTIES

• Acid pKa: 3.7991555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.397236
• LogD (pH = 7.4): 0.837477
• Log P: 4.1002474
• Molar Refractivity: 93.3737 cm^3
• Polarizability: 35.481926 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%