N-[(diphenylphosphoroso)(furan-2-yl)methyl]-2-methyl-5-nitroaniline

• ChemBase ID: 83036
• Molecular Formular: C24H21N2O4P
• Molecular Mass: 432.408301
• Monoisotopic Mass: 432.12389379
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)Nc1cc(ccc1C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1NC(P(=O)(c1ccccc1)c1ccccc1)c1ccco1)[N+](=O)[O-]
• InChI: InChI=1S/C24H21N2O4P/c1-18-14-15-19(26(27)28)17-22(18)25-24(23-13-8-16-30-23)31(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-17,24-25H,1H3
• InChIKey: CFQPTFRAUHXYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-2-methyl-5-nitroaniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-2-methyl-5-nitroaniline
• Synonyms: N1-[(diphenylphosphoryl)(2-furyl)methyl]-2-methyl-5-nitroaniline

Database IDs

• MDL Number: MFCD00123339
• PubChem SID: 162070155
• PubChem CID: 2779480

CALCULATED PROPERTIES

• Acid pKa: 12.471354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0178
• LogD (pH = 7.4): 6.0177965
• Log P: 6.0178
• Molar Refractivity: 121.7714 cm^3
• Polarizability: 45.986828 Å^3
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false