1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 84111
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: O=C(c1c(cccc1)Cl)/C=C/c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H10Cl2O/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10H
• InChIKey: PGNJPPYRDJUKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
• Synonyms: 1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00662263
• PubChem SID: 162071227
• PubChem CID: 5709467

CALCULATED PROPERTIES

• Acid pKa: 16.25311
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.098415
• LogD (pH = 7.4): 5.098415
• Log P: 5.098415
• Molar Refractivity: 76.4866 cm^3
• Polarizability: 29.068419 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false