4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate

• ChemBase ID: 96005
• Molecular Formular: C23H14F4O3
• Molecular Mass: 414.3490728
• Monoisotopic Mass: 414.08790719
• SMILES: O(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)F)C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H14F4O3/c24-19-10-1-15(2-11-19)3-14-21(28)16-6-12-20(13-7-16)30-22(29)17-4-8-18(9-5-17)23(25,26)27/h1-14H
• InChIKey: CLAFORNURXUTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• Synonyms: 4-[3-(4-fluorophenyl)acryloyl]phenyl 4-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD00179540
• PubChem SID: 162082654
• PubChem CID: 5709298

CALCULATED PROPERTIES

• Acid pKa: 16.998428
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.572311
• LogD (pH = 7.4): 6.572311
• Log P: 6.572311
• Molar Refractivity: 104.87 cm^3
• Polarizability: 38.200157 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false