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

• ChemBase ID: 82096
• Molecular Formular: C16H11BrO3
• Molecular Mass: 331.16074
• Monoisotopic Mass: 329.98915621
• SMILES: O1c2cc(ccc2OC1)/C=C/C(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11BrO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2
• InChIKey: VSCQVUUNFUZOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00022992
• PubChem SID: 162069215
• PubChem CID: 5346422

CALCULATED PROPERTIES

• Acid pKa: 16.858776
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2823114
• LogD (pH = 7.4): 4.2823114
• Log P: 4.2823114
• Molar Refractivity: 80.2667 cm^3
• Polarizability: 30.544456 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true