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

• ChemBase ID: 84685
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C18H18O3/c1-13-4-8-15(9-5-13)16(19)10-6-14-7-11-17(20-2)18(12-14)21-3/h4-12H,1-3H3
• InChIKey: CVKZUSHLSUSKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00025748
• PubChem SID: 162071801
• PubChem CID: 5712096

CALCULATED PROPERTIES

• Acid pKa: 17.083868
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.088404
• LogD (pH = 7.4): 4.088404
• Log P: 4.088404
• Molar Refractivity: 84.8446 cm^3
• Polarizability: 32.138214 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true