[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate

C15H19Cl2O6P — CID 141115930

IUPAC[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate
SMILESC/C=C(\OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H19Cl2O6P/c1-4-13(24(19,20-5-2)21-6-3)23-15(18)14(17)22-12-9-7-11(16)8-10-12/h4,7-10,14H,5-6H2,1-3H3/b13-4+
InChIKeySXNHLWMURQURHC-YIXHJXPBSA-N
MW397.19 g/mol
LogP4.95
Rot. Bonds9

About [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate

[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate (PubChem CID 141115930) has the molecular formula C15H19Cl2O6P and a molecular weight of 397.19 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate
PubChem CID141115930
Molecular FormulaC15H19Cl2O6P
Molecular Weight397.19 g/mol
Exact Mass396.03
IUPAC Name[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate
SMILESC/C=C(\OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C15H19Cl2O6P/c1-4-13(24(19,20-5-2)21-6-3)23-15(18)14(17)22-12-9-7-11(16)8-10-12/h4,7-10,14H,5-6H2,1-3H3/b13-4+
InChIKeySXNHLWMURQURHC-YIXHJXPBSA-N
XLogP4.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate?
The IUPAC name of [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate (CID 141115930) is [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate?
The canonical SMILES for [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate is C/C=C(\OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate?
The InChIKey is SXNHLWMURQURHC-YIXHJXPBSA-N. The full InChI is InChI=1S/C15H19Cl2O6P/c1-4-13(24(19,20-5-2)21-6-3)23-15(18)14(17)22-12-9-7-11(16)8-10-12/h4,7-10,14H,5-6H2,1-3H3/b13-4+.
What are the key properties of [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate?
[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate has a molecular weight of 397.19 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 141115930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).