(2Z)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoic acid

• ChemBase ID: 228314
• Molecular Formular: C16H12F2O3
• Molecular Mass: 290.2614864
• Monoisotopic Mass: 290.07545068
• SMILES: C(=C\c1ccc(OC(F)F)cc1)(\C(=O)O)/c1ccccc1
• Canonical SMILES: FC(Oc1ccc(cc1)/C=C(/c1ccccc1)\C(=O)O)F
• InChI: InChI=1S/C16H12F2O3/c17-16(18)21-13-8-6-11(7-9-13)10-14(15(19)20)12-4-2-1-3-5-12/h1-10,16H,(H,19,20)/b14-10-
• InChIKey: NWLRLIOHTHGLHV-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoic acid
• Synonyms: 3-[4-(difluoromethoxy)phenyl]-2-phenylacrylic acid

Database IDs

• MDL Number: MFCD06660556
• PubChem SID: 164284224
• PubChem CID: 2369468

CALCULATED PROPERTIES

• Acid pKa: 3.5274453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6079874
• LogD (pH = 7.4): 1.206255
• Log P: 4.5732613
• Molar Refractivity: 73.9841 cm^3
• Polarizability: 27.81853 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.95

Product Information

• Purity: 95%