N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-2-ethoxyaniline

• ChemBase ID: 80787
• Molecular Formular: C28H28NO3P
• Molecular Mass: 457.500581
• Monoisotopic Mass: 457.18068039
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccccc1OCC
• Canonical SMILES: CCOc1ccccc1NC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C28H28NO3P/c1-3-32-27-17-11-10-16-26(27)29-28(22-18-20-23(31-2)21-19-22)33(30,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-21,28-29H,3H2,1-2H3
• InChIKey: MQPCULPBSNHQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-2-ethoxyaniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-2-ethoxyaniline
• Synonyms: N1-[(Diphenylphosphoryl)(4-methoxyphenyl)methyl]-2-ethoxyaniline

Database IDs

• MDL Number: MFCD00117973
• PubChem SID: 162067907
• PubChem CID: 308270

CALCULATED PROPERTIES

• Acid pKa: 12.816825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.485616
• LogD (pH = 7.4): 6.485698
• Log P: 6.4857
• Molar Refractivity: 134.6896 cm^3
• Polarizability: 52.405582 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful