1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate

C12H16ClO4P — CID 158113451

IUPAC1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate
SMILESCC(Cl)OC(=O)Cc1ccc(OP(C)(C)=O)cc1
InChIInChI=1S/C12H16ClO4P/c1-9(13)16-12(14)8-10-4-6-11(7-5-10)17-18(2,3)15/h4-7,9H,8H2,1-3H3
InChIKeyZMHWJCFFBIZBRD-UHFFFAOYSA-N
MW290.68 g/mol
LogP3.27
Rot. Bonds5

About 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate

1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate (PubChem CID 158113451) has the molecular formula C12H16ClO4P and a molecular weight of 290.68 g/mol. Its IUPAC name is 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate.

Molecular Properties

Compound Name1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate
PubChem CID158113451
Molecular FormulaC12H16ClO4P
Molecular Weight290.68 g/mol
Exact Mass290.05
IUPAC Name1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate
SMILESCC(Cl)OC(=O)Cc1ccc(OP(C)(C)=O)cc1
InChIInChI=1S/C12H16ClO4P/c1-9(13)16-12(14)8-10-4-6-11(7-5-10)17-18(2,3)15/h4-7,9H,8H2,1-3H3
InChIKeyZMHWJCFFBIZBRD-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate?
The IUPAC name of 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate (CID 158113451) is 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate.
What is the SMILES notation for 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate?
The canonical SMILES for 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate is CC(Cl)OC(=O)Cc1ccc(OP(C)(C)=O)cc1.
What is the InChIKey of 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate?
The InChIKey is ZMHWJCFFBIZBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClO4P/c1-9(13)16-12(14)8-10-4-6-11(7-5-10)17-18(2,3)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate?
1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate has a molecular weight of 290.68 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-(4-dimethylphosphoryloxyphenyl)acetate is sourced from PubChem (CID 158113451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).