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

• ChemBase ID: 85054
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: O1c2cc(ccc2OC1)/C=C/C(=O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3
• InChIKey: XMQLRMQKCIIQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220706
• PubChem SID: 162072170
• PubChem CID: 5319619

CALCULATED PROPERTIES

• Acid pKa: 16.607613
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1982162
• LogD (pH = 7.4): 3.1982162
• Log P: 3.1982162
• Molar Refractivity: 85.5703 cm^3
• Polarizability: 32.83547 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true