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

• ChemBase ID: 84847
• Molecular Formular: C15H11ClO
• Molecular Mass: 242.70024
• Monoisotopic Mass: 242.04984265
• SMILES: O=C(c1c(cccc1)Cl)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccccc1Cl)/C=C/c1ccccc1
• InChI: InChI=1S/C15H11ClO/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11H
• InChIKey: UBJIPXGNVJWNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00205461
• PubChem SID: 162071963
• PubChem CID: 5712109

CALCULATED PROPERTIES

• Acid pKa: 16.40462
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.49437
• LogD (pH = 7.4): 4.49437
• Log P: 4.49437
• Molar Refractivity: 71.6818 cm^3
• Polarizability: 27.219172 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true