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

• ChemBase ID: 78663
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: O1c2cc(ccc2OC1)/C=C/C(=O)c1cc2ccccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H14O3/c21-18(17-8-7-15-3-1-2-4-16(15)12-17)9-5-14-6-10-19-20(11-14)23-13-22-19/h1-12H,13H2
• InChIKey: UIASZIZNIOGSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115209
• PubChem SID: 162043426
• PubChem CID: 5383854

CALCULATED PROPERTIES

• Acid pKa: 16.823383
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5030355
• LogD (pH = 7.4): 4.5030355
• Log P: 4.5030355
• Molar Refractivity: 89.0941 cm^3
• Polarizability: 35.345264 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true