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

• ChemBase ID: 80784
• Molecular Formular: C27H26NO3P
• Molecular Mass: 443.474001
• Monoisotopic Mass: 443.16503033
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H26NO3P/c1-30-23-17-13-21(14-18-23)27(28-22-15-19-24(31-2)20-16-22)32(29,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,27-28H,1-2H3
• InChIKey: FJMVHEKYUHXPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-methoxyaniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-methoxyaniline
• Synonyms: N1-[(diphenylphosphoryl)(4-methoxyphenyl)methyl]-4-methoxyaniline

Database IDs

• MDL Number: MFCD00117971
• PubChem SID: 162067904
• PubChem CID: 2776594

CALCULATED PROPERTIES

• Acid pKa: 16.151775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.1427765
• LogD (pH = 7.4): 6.1431947
• Log P: 6.1432
• Molar Refractivity: 129.941 cm^3
• Polarizability: 50.558403 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false