[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate

C12H14Cl3O4P — CID 6445634

IUPAC[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)9-5-6-10(14)11(15)7-9/h5-8H,3-4H2,1-2H3/b12-8+
InChIKeyYHJIFYWHTFZTHE-XYOKQWHBSA-N
MW359.57 g/mol
LogP5.73
Rot. Bonds7

About [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate

[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate (PubChem CID 6445634) has the molecular formula C12H14Cl3O4P and a molecular weight of 359.57 g/mol. Its IUPAC name is [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate
PubChem CID6445634
Molecular FormulaC12H14Cl3O4P
Molecular Weight359.57 g/mol
Exact Mass357.97
IUPAC Name[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)9-5-6-10(14)11(15)7-9/h5-8H,3-4H2,1-2H3/b12-8+
InChIKeyYHJIFYWHTFZTHE-XYOKQWHBSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(2,4-dichlorophenyl)prop-1-enyl] diethyl phosphate
CID 142518904
(3,4-dichlorophenyl)methyl diethyl phosphate
CID 91622424
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
ethyl 4-(2-chloro-1-dichlorophosphoryloxyethenyl)benzoate
CID 72649322
(4-chloro-3-methylphenyl) diethyl phosphate
CID 118592997
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate
CID 6445633
(2,5-dichlorophenyl)-ethoxyphosphinic acid
CID 165355272
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
(2,4-dichloro-6-formylphenyl) diethyl phosphate
CID 71394264
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate
CID 68555336

Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate?
The IUPAC name of [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate (CID 6445634) is [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate.
What is the SMILES notation for [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate?
The canonical SMILES for [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate?
The InChIKey is YHJIFYWHTFZTHE-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)9-5-6-10(14)11(15)7-9/h5-8H,3-4H2,1-2H3/b12-8+.
What are the key properties of [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate?
[(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate has a molecular weight of 359.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1-(3,4-dichlorophenyl)ethenyl] diethyl phosphate is sourced from PubChem (CID 6445634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).