N-(2H-1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(4-fluorophenyl)-3-nitrobenzamide

• ChemBase ID: 95679
• Molecular Formular: C21H14ClFN2O5
• Molecular Mass: 428.7976632
• Monoisotopic Mass: 428.05752746
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)N(c1ccc(cc1)F)Cc1ccc2c(c1)OCO2)Cl)[O-]
• Canonical SMILES: Fc1ccc(cc1)N(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H14ClFN2O5/c22-17-7-2-14(10-18(17)25(27)28)21(26)24(16-5-3-15(23)4-6-16)11-13-1-8-19-20(9-13)30-12-29-19/h1-10H,11-12H2
• InChIKey: BNZFVOBJUGOMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(4-fluorophenyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(4-fluorophenyl)-3-nitrobenzamide
• Synonyms: N1-(1,3-benzodioxol-5-ylmethyl)-N1-(4-fluorophenyl)-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00277290
• PubChem SID: 162082328
• PubChem CID: 2780219

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.963634
• LogD (pH = 7.4): 4.963634
• Log P: 4.963634
• Molar Refractivity: 107.4328 cm^3
• Polarizability: 40.386948 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true