[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate

C14H16Cl6O8P2 — CID 91824752

IUPAC[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate
SMILESCOP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl.COP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C10H9Cl4O4P.C4H7Cl2O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12;1-8-11(7,9-2)10-3-4(5)6/h3-5H,1-2H3;3H,1-2H3/b10-5+;
InChIKeyBCJPMPDBQSCNBS-OAZHBLANSA-N
MW586.94 g/mol
LogP8.28
Rot. Bonds9

About [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate

[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate (PubChem CID 91824752) has the molecular formula C14H16Cl6O8P2 and a molecular weight of 586.94 g/mol. Its IUPAC name is [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate.

Molecular Properties

Compound Name[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate
PubChem CID91824752
Molecular FormulaC14H16Cl6O8P2
Molecular Weight586.94 g/mol
Exact Mass583.85
IUPAC Name[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate
SMILESCOP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl.COP(=O)(OC)OC=C(Cl)Cl
InChIInChI=1S/C10H9Cl4O4P.C4H7Cl2O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12;1-8-11(7,9-2)10-3-4(5)6/h3-5H,1-2H3;3H,1-2H3/b10-5+;
InChIKeyBCJPMPDBQSCNBS-OAZHBLANSA-N
XLogP8.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate?
The IUPAC name of [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate (CID 91824752) is [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate.
What is the SMILES notation for [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate?
The canonical SMILES for [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate is COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl.COP(=O)(OC)OC=C(Cl)Cl.
What is the InChIKey of [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate?
The InChIKey is BCJPMPDBQSCNBS-OAZHBLANSA-N. The full InChI is InChI=1S/C10H9Cl4O4P.C4H7Cl2O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12;1-8-11(7,9-2)10-3-4(5)6/h3-5H,1-2H3;3H,1-2H3/b10-5+;.
What are the key properties of [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate?
[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate has a molecular weight of 586.94 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate;2,2-dichloroethenyl dimethyl phosphate is sourced from PubChem (CID 91824752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).