1-(4-chlorophenyl)-3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-en-1-one

• ChemBase ID: 96525
• Molecular Formular: C20H10Cl3F3O2
• Molecular Mass: 445.6464096
• Monoisotopic Mass: 443.96984726
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(cc1)Cl)c1c(cc(cc1Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H10Cl3F3O2/c21-13-3-1-11(2-4-13)17(27)7-5-14-6-8-18(28-14)19-15(22)9-12(10-16(19)23)20(24,25)26/h1-10H
• InChIKey: BZQNNUYVMDNVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-{5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-furyl}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00278532
• PubChem SID: 162083174
• PubChem CID: 5709506

CALCULATED PROPERTIES

• Acid pKa: 14.955457
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.207781
• LogD (pH = 7.4): 7.207781
• Log P: 7.207781
• Molar Refractivity: 104.6697 cm^3
• Polarizability: 39.894123 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false