N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline

C20H18Cl2NO5P — CID 2272804

IUPACN-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline
SMILESCOc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H18Cl2NO5P/c1-25-19-12-7-16(13-20(19)26-2)23-29(24,27-17-8-3-14(21)4-9-17)28-18-10-5-15(22)6-11-18/h3-13H,1-2H3,(H,23,24)
InChIKeyCRXCHEDZFDDCMS-UHFFFAOYSA-N
MW454.25 g/mol
LogP6.69
Rot. Bonds8

About N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline

N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline (PubChem CID 2272804) has the molecular formula C20H18Cl2NO5P and a molecular weight of 454.25 g/mol. Its IUPAC name is N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline
PubChem CID2272804
Molecular FormulaC20H18Cl2NO5P
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC NameN-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline
SMILESCOc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H18Cl2NO5P/c1-25-19-12-7-16(13-20(19)26-2)23-29(24,27-17-8-3-14(21)4-9-17)28-18-10-5-15(22)6-11-18/h3-13H,1-2H3,(H,23,24)
InChIKeyCRXCHEDZFDDCMS-UHFFFAOYSA-N
XLogP6.69
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline?
The IUPAC name of N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline (CID 2272804) is N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline.
What is the SMILES notation for N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline?
The canonical SMILES for N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline is COc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline?
The InChIKey is CRXCHEDZFDDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2NO5P/c1-25-19-12-7-16(13-20(19)26-2)23-29(24,27-17-8-3-14(21)4-9-17)28-18-10-5-15(22)6-11-18/h3-13H,1-2H3,(H,23,24).
What are the key properties of N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline?
N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline has a molecular weight of 454.25 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(4-chlorophenoxy)phosphoryl-3,4-dimethoxyaniline is sourced from PubChem (CID 2272804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).