1-[3-(trifluoromethoxy)phenyl]-3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-en-1-one

• ChemBase ID: 96535
• Molecular Formular: C21H12F6O4
• Molecular Mass: 442.3079992
• Monoisotopic Mass: 442.06397818
• SMILES: o1c(ccc1/C=C/C(=O)c1cccc(c1)OC(F)(F)F)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)OC(F)(F)F)/C=C/c1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C21H12F6O4/c22-20(23,24)30-15-5-3-4-13(12-15)17(28)10-8-14-9-11-18(29-14)16-6-1-2-7-19(16)31-21(25,26)27/h1-12H
• InChIKey: GPHUZZNZWRVTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethoxy)phenyl]-3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-en-1-one
• IUPAC Traditional name: 1-[3-(trifluoromethoxy)phenyl]-3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-en-1-one
• Synonyms: 1-[3-(trifluoromethoxy)phenyl]-3-{5-[2-(trifluoromethoxy)phenyl]-2-furyl}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00278710
• PubChem SID: 162083184
• PubChem CID: 5709510

CALCULATED PROPERTIES

• Acid pKa: 14.844492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3800216
• LogD (pH = 7.4): 7.3800216
• Log P: 7.3800216
• Molar Refractivity: 90.4222 cm^3
• Polarizability: 36.84357 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false