3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 78697
• Molecular Formular: C16H13ClO2
• Molecular Mass: 272.72622
• Monoisotopic Mass: 272.06040734
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1c(cccc1)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3
• InChIKey: DGBWMHMJGJSEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115313
• PubChem SID: 162043460
• PubChem CID: 5354554

CALCULATED PROPERTIES

• Acid pKa: 16.535282
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3366985
• LogD (pH = 7.4): 4.3366985
• Log P: 4.3366985
• Molar Refractivity: 78.145 cm^3
• Polarizability: 29.712868 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true