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

• ChemBase ID: 78671
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2ccc(cc2)C)OC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14O3/c1-12-2-6-14(7-3-12)15(18)8-4-13-5-9-16-17(10-13)20-11-19-16/h2-10H,11H2,1H3
• InChIKey: JWGMSRAHCNKMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: omega-(PIPERONYLIDENE)-4-METHYL ACETOPHENONE; 3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00022950
• PubChem SID: 162043434
• PubChem CID: 5345979

CALCULATED PROPERTIES

• Acid pKa: 17.041483
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0269804
• LogD (pH = 7.4): 4.0269804
• Log P: 4.0269804
• Molar Refractivity: 77.6851 cm^3
• Polarizability: 29.557848 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223756

MP Biomedicals Rare Chemical collection