3-(2,6-dichlorophenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 84860
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: O=C(c1ccccc1)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H10Cl2O/c16-13-7-4-8-14(17)12(13)9-10-15(18)11-5-2-1-3-6-11/h1-10H
• InChIKey: DBXDWKVTMRWZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(2,6-dichlorophenyl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00136196
• PubChem SID: 162071976
• PubChem CID: 5712113

CALCULATED PROPERTIES

• Acid pKa: 15.814244
• 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: 29.067455 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false