3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 96366
• Molecular Formular: C19H14F6O3
• Molecular Mass: 404.3030792
• Monoisotopic Mass: 404.08471363
• SMILES: O=C(c1ccc(c(c1)OC)OC)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H14F6O3/c1-27-16-6-4-12(9-17(16)28-2)15(26)5-3-11-7-13(18(20,21)22)10-14(8-11)19(23,24)25/h3-10H,1-2H3
• InChIKey: MRYLNCSGCDJNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(3,4-dimethoxyphenyl)-3-[3,5-di(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00105127
• PubChem SID: 162083015
• PubChem CID: 5709442

CALCULATED PROPERTIES

• Acid pKa: 16.683563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.33068
• LogD (pH = 7.4): 5.33068
• Log P: 5.33068
• Molar Refractivity: 91.7508 cm^3
• Polarizability: 32.768238 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false