(2E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-phenylprop-2-enoic acid

• ChemBase ID: 228265
• Molecular Formular: C17H14F2O4
• Molecular Mass: 320.2874664
• Monoisotopic Mass: 320.08601537
• SMILES: C(=C\c1cc(c(OC(F)F)cc1)OC)(/C(=O)O)\c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC(F)F)/C=C(\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C17H14F2O4/c1-22-15-10-11(7-8-14(15)23-17(18)19)9-13(16(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)/b13-9+
• InChIKey: XYTPLKCHYHAXDC-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660549
• PubChem SID: 164284175
• PubChem CID: 7062422

CALCULATED PROPERTIES

• Acid pKa: 3.942549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.850878
• LogD (pH = 7.4): 1.2245002
• Log P: 4.41559
• Molar Refractivity: 80.4473 cm^3
• Polarizability: 30.371712 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%