1-(4-fluorophenyl)-3-{[3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl]oxy}prop-2-en-1-one

• ChemBase ID: 95986
• Molecular Formular: C18H12F2O3
• Molecular Mass: 314.2828864
• Monoisotopic Mass: 314.07545068
• SMILES: O=C(c1ccc(cc1)F)/C=C/O/C=C/C(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)/C=C/O/C=C/C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H12F2O3/c19-15-5-1-13(2-6-15)17(21)9-11-23-12-10-18(22)14-3-7-16(20)8-4-14/h1-12H
• InChIKey: CATOHGSJDSHEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-{[3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl]oxy}prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-{[3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl]oxy}prop-2-en-1-one
• Synonyms: 1-(4-fluorophenyl)-3-{[3-(4-fluorophenyl)-3-oxoprop-1-enyl]oxy}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102747
• PubChem SID: 162082635
• PubChem CID: 5371306

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.780057
• LogD (pH = 7.4): 3.780057
• Log P: 3.780057
• Molar Refractivity: 83.0951 cm^3
• Polarizability: 30.643248 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.86698
• H Acceptors: 3