N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline

C26H24NO4P — CID 3572958

IUPACN-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C26H24NO4P/c1-29-23-19-17-21(18-20-23)26(27-22-11-5-2-6-12-22)32(28,30-24-13-7-3-8-14-24)31-25-15-9-4-10-16-25/h2-20,26-27H,1H3
InChIKeyASUMFZVKBIBPGG-UHFFFAOYSA-N
MW445.46 g/mol
LogP7.16
Rot. Bonds9

About N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline

N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline (PubChem CID 3572958) has the molecular formula C26H24NO4P and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
PubChem CID3572958
Molecular FormulaC26H24NO4P
Molecular Weight445.46 g/mol
Exact Mass445.14
IUPAC NameN-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C26H24NO4P/c1-29-23-19-17-21(18-20-23)26(27-22-11-5-2-6-12-22)32(28,30-24-13-7-3-8-14-24)31-25-15-9-4-10-16-25/h2-20,26-27H,1H3
InChIKeyASUMFZVKBIBPGG-UHFFFAOYSA-N
XLogP7.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Nsc126666
CID 420750
N-(4-Methoxybenzyl)aniline
CID 408377
US9205085, Msx-205
CID 23656764
Diisopropyl ((4-methoxyphenyl)((3-nitrophenyl)amino)methyl)phosphonate
CID 3628480
N,N'-(1,4-Phenylenedimethylidyne)DI-P-anisidine
CID 4294941
[2-(4-Methoxy-phenyl)-ethyl]-p-tolyl-amine
CID 686951
4-Methoxy-N-(4-methoxyphenyl)benzylamine
CID 4131497
N-(4-Fluorophenyl)-4-methoxybenzenemethanamine
CID 4590297
Diethyl [anilino(2,5-dimethoxyphenyl)methyl]phosphonate
CID 2908324
Diisopropyl ((2,5-dimethoxyphenyl)(phenylamino)methyl)phosphonate
CID 3287665
Diethyl ((4-methoxyphenyl)((3-nitrophenyl)amino)methyl)phosphonate
CID 3721487
[(2-Fluoro-phenyl)-(4-methoxy-phenylamino)-methyl]-phosphonic acid diphenyl ester
CID 3797670

Frequently Asked Questions

What is the IUPAC name of N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline (CID 3572958) is N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline?
The InChIKey is ASUMFZVKBIBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NO4P/c1-29-23-19-17-21(18-20-23)26(27-22-11-5-2-6-12-22)32(28,30-24-13-7-3-8-14-24)31-25-15-9-4-10-16-25/h2-20,26-27H,1H3.
What are the key properties of N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline?
N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline has a molecular weight of 445.46 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 3572958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).