N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-nitroaniline

• ChemBase ID: 80791
• Molecular Formular: C26H23N2O4P
• Molecular Mass: 458.445581
• Monoisotopic Mass: 458.13954386
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C26H23N2O4P/c1-32-23-18-12-20(13-19-23)26(27-21-14-16-22(17-15-21)28(29)30)33(31,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,26-27H,1H3
• InChIKey: GYEVGYLPXZWGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-nitroaniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-nitroaniline
• Synonyms: N-[(diphenylphosphoryl)(4-methoxyphenyl)methyl]-4-nitroaniline

Database IDs

• MDL Number: MFCD01935125
• PubChem SID: 162067911
• PubChem CID: 309238

CALCULATED PROPERTIES

• Acid pKa: 12.811026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3495
• LogD (pH = 7.4): 6.3494983
• Log P: 6.3495
• Molar Refractivity: 130.8025 cm^3
• Polarizability: 49.87207 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false