methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate

C25H25Cl2O7P — CID 12531904

IUPACmethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(Oc1ccc(Cl)cc1)(C(=O)OC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25Cl2O7P/c1-4-31-35(29,32-5-2)25(24(28)30-3,34-23-16-10-20(27)11-17-23)18-6-12-21(13-7-18)33-22-14-8-19(26)9-15-22/h6-17H,4-5H2,1-3H3
InChIKeyIRVWQWJMPJBMOG-UHFFFAOYSA-N
MW539.35 g/mol
LogP7.46
Rot. Bonds11

About methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate

methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate (PubChem CID 12531904) has the molecular formula C25H25Cl2O7P and a molecular weight of 539.35 g/mol. Its IUPAC name is methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate
PubChem CID12531904
Molecular FormulaC25H25Cl2O7P
Molecular Weight539.35 g/mol
Exact Mass538.07
IUPAC Namemethyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(Oc1ccc(Cl)cc1)(C(=O)OC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25Cl2O7P/c1-4-31-35(29,32-5-2)25(24(28)30-3,34-23-16-10-20(27)11-17-23)18-6-12-21(13-7-18)33-22-14-8-19(26)9-15-22/h6-17H,4-5H2,1-3H3
InChIKeyIRVWQWJMPJBMOG-UHFFFAOYSA-N
XLogP7.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.35
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate?
The IUPAC name of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate (CID 12531904) is methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate?
The canonical SMILES for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate is CCOP(=O)(OCC)C(Oc1ccc(Cl)cc1)(C(=O)OC)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate?
The InChIKey is IRVWQWJMPJBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2O7P/c1-4-31-35(29,32-5-2)25(24(28)30-3,34-23-16-10-20(27)11-17-23)18-6-12-21(13-7-18)33-22-14-8-19(26)9-15-22/h6-17H,4-5H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate?
methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate has a molecular weight of 539.35 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]-2-diethoxyphosphorylacetate is sourced from PubChem (CID 12531904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).