1-(2,4-dichlorophenyl)-3-{5-[2-(trifluoromethoxy)phenyl]furan-2-yl}prop-2-en-1-one

• ChemBase ID: 96536
• Molecular Formular: C20H11Cl2F3O3
• Molecular Mass: 427.2007496
• Monoisotopic Mass: 426.00373423
• SMILES: o1c(ccc1/C=C/C(=O)c1ccc(cc1Cl)Cl)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)/C=C/c1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C20H11Cl2F3O3/c21-12-5-8-14(16(22)11-12)17(26)9-6-13-7-10-18(27-13)15-3-1-2-4-19(15)28-20(23,24)25/h1-11H
• InChIKey: IBWSRCOYZSVQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278727
• PubChem SID: 162083185
• PubChem CID: 5709511

CALCULATED PROPERTIES

• Acid pKa: 14.4969
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.1569996
• LogD (pH = 7.4): 7.1569996
• Log P: 7.1569996
• Molar Refractivity: 96.9615 cm^3
• Polarizability: 38.689796 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false