1-(4-chloro-3-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 95305
• Molecular Formular: C16H11Cl2FO
• Molecular Mass: 309.1623432
• Monoisotopic Mass: 308.01709855
• SMILES: O=C(c1ccc(c(c1)C)Cl)/C=C/c1c(cccc1Cl)F
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C16H11Cl2FO/c1-10-9-11(5-7-13(10)17)16(20)8-6-12-14(18)3-2-4-15(12)19/h2-9H,1H3
• InChIKey: GNGXZQIBNVGQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chloro-3-methylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
• Synonyms: 3-(2-chloro-6-fluorophenyl)-1-(4-chloro-3-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00116635
• PubChem SID: 162081955
• PubChem CID: 5709107

CALCULATED PROPERTIES

• Acid pKa: 15.471879
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.754538
• LogD (pH = 7.4): 5.754538
• Log P: 5.754538
• Molar Refractivity: 81.7442 cm^3
• Polarizability: 30.516281 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false