3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 85051
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: O=C(c1c(cc(cc1)OC)OC)/C=C/c1cccc(c1)Cl
• Canonical SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C17H15ClO3/c1-20-14-7-8-15(17(11-14)21-2)16(19)9-6-12-4-3-5-13(18)10-12/h3-11H,1-2H3
• InChIKey: XLVBMVAQISLZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220703
• PubChem SID: 162072167
• PubChem CID: 5374036

CALCULATED PROPERTIES

• Acid pKa: 16.464973
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1790276
• LogD (pH = 7.4): 4.1790276
• Log P: 4.1790276
• Molar Refractivity: 84.6082 cm^3
• Polarizability: 32.227512 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true