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

• ChemBase ID: 95250
• Molecular Formular: C16H11FO3
• Molecular Mass: 270.2551432
• Monoisotopic Mass: 270.06922243
• SMILES: O1c2c(ccc(c2)/C=C/C(=O)c2ccc(cc2)F)OC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11FO3/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: HDSDUHZGXYSYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998091
• PubChem SID: 162081900
• PubChem CID: 5346032

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.950262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6562607
• LogD (pH = 7.4): 3.6562607
• Log P: 3.6562607
• Molar Refractivity: 72.8603 cm^3
• Polarizability: 27.45815 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3