3-(2H-1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase ID: 96441
• Molecular Formular: C17H10F3NO5
• Molecular Mass: 365.2602096
• Monoisotopic Mass: 365.05110709
• SMILES: [N+](=O)(c1cc(ccc1C(=O)/C=C/c1cc2c(cc1)OCO2)C(F)(F)F)[O-]
• Canonical SMILES: O=C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H10F3NO5/c18-17(19,20)11-3-4-12(13(8-11)21(23)24)14(22)5-1-10-2-6-15-16(7-10)26-9-25-15/h1-8H,9H2
• InChIKey: HINANDHGMPAUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00112002
• PubChem SID: 162083090
• PubChem CID: 5709473

CALCULATED PROPERTIES

• Acid pKa: 15.575914
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3313913
• LogD (pH = 7.4): 4.3313913
• Log P: 4.3313913
• Molar Refractivity: 85.9423 cm^3
• Polarizability: 30.937817 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true