N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline

C26H23FNO4P — CID 3797670

IUPACN-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C26H23FNO4P/c1-30-21-18-16-20(17-19-21)28-26(24-14-8-9-15-25(24)27)33(29,31-22-10-4-2-5-11-22)32-23-12-6-3-7-13-23/h2-19,26,28H,1H3
InChIKeyRMTLBDRHEDECID-UHFFFAOYSA-N
MW463.45 g/mol
LogP7.30
Rot. Bonds9

About N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline

N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline (PubChem CID 3797670) has the molecular formula C26H23FNO4P and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline
PubChem CID3797670
Molecular FormulaC26H23FNO4P
Molecular Weight463.45 g/mol
Exact Mass463.13
IUPAC NameN-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C26H23FNO4P/c1-30-21-18-16-20(17-19-21)28-26(24-14-8-9-15-25(24)27)33(29,31-22-10-4-2-5-11-22)32-23-12-6-3-7-13-23/h2-19,26,28H,1H3
InChIKeyRMTLBDRHEDECID-UHFFFAOYSA-N
XLogP7.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline (CID 3797670) is N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline is COc1ccc(NC(c2ccccc2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline?
The InChIKey is RMTLBDRHEDECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FNO4P/c1-30-21-18-16-20(17-19-21)28-26(24-14-8-9-15-25(24)27)33(29,31-22-10-4-2-5-11-22)32-23-12-6-3-7-13-23/h2-19,26,28H,1H3.
What are the key properties of N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline?
N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline has a molecular weight of 463.45 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenoxyphosphoryl-(2-fluorophenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 3797670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).