3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)prop-2-en-1-one

• ChemBase ID: 78670
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2c(cc(cc2)C)C)OC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16O3/c1-12-3-6-15(13(2)9-12)16(19)7-4-14-5-8-17-18(10-14)21-11-20-17/h3-10H,11H2,1-2H3
• InChIKey: WOOXIWPUGLRDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)prop-2-en-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115231
• PubChem SID: 162043433
• PubChem CID: 5383852

CALCULATED PROPERTIES

• Acid pKa: 17.14614
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5404015
• LogD (pH = 7.4): 4.5404015
• Log P: 4.5404015
• Molar Refractivity: 82.7263 cm^3
• Polarizability: 31.324112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true