3-{5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl}-1-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 95547
• Molecular Formular: C21H12F6O3
• Molecular Mass: 426.3085992
• Monoisotopic Mass: 426.06906356
• SMILES: o1c(ccc1/C=C/C(=O)c1ccccc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H12F6O3/c22-20(23,24)13-9-12(10-14(11-13)21(25,26)27)19-8-6-15(30-19)5-7-18(29)16-3-1-2-4-17(16)28/h1-11,28H
• InChIKey: YXTHQINUOANBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119456
• PubChem SID: 162082196
• PubChem CID: 5709135

CALCULATED PROPERTIES

• Acid pKa: 8.190511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.6190515
• LogD (pH = 7.4): 6.555231
• Log P: 6.6199303
• Molar Refractivity: 98.2099 cm^3
• Polarizability: 35.982327 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false