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

• ChemBase ID: 80434
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2ccc(cc2)OC)OC1
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14O4/c1-19-14-6-4-13(5-7-14)15(18)8-2-12-3-9-16-17(10-12)21-11-20-16/h2-10H,11H2,1H3
• InChIKey: LBZPKCQXIJFJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117858
• PubChem SID: 162067554
• PubChem CID: 5346228

CALCULATED PROPERTIES

• Acid pKa: 17.080225
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3558874
• LogD (pH = 7.4): 3.3558874
• Log P: 3.3558874
• Molar Refractivity: 79.1071 cm^3
• Polarizability: 30.30775 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true