[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate

C10H9Cl4O4P — CID 6445633

IUPAC[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate
SMILESCOP(=O)(OC)O/C(=C/Cl)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-8(5-11)6-3-4-7(12)10(14)9(6)13/h3-5H,1-2H3/b8-5+
InChIKeyCKRKMPZQCMAKGJ-VMPITWQZSA-N
MW365.96 g/mol
LogP5.60
Rot. Bonds5

About [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate

[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate (PubChem CID 6445633) has the molecular formula C10H9Cl4O4P and a molecular weight of 365.96 g/mol. Its IUPAC name is [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate.

Molecular Properties

Compound Name[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate
PubChem CID6445633
Molecular FormulaC10H9Cl4O4P
Molecular Weight365.96 g/mol
Exact Mass363.90
IUPAC Name[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate
SMILESCOP(=O)(OC)O/C(=C/Cl)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-8(5-11)6-3-4-7(12)10(14)9(6)13/h3-5H,1-2H3/b8-5+
InChIKeyCKRKMPZQCMAKGJ-VMPITWQZSA-N
XLogP5.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.96
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate?
The IUPAC name of [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate (CID 6445633) is [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate.
What is the SMILES notation for [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate?
The canonical SMILES for [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate is COP(=O)(OC)O/C(=C/Cl)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate?
The InChIKey is CKRKMPZQCMAKGJ-VMPITWQZSA-N. The full InChI is InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-8(5-11)6-3-4-7(12)10(14)9(6)13/h3-5H,1-2H3/b8-5+.
What are the key properties of [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate?
[(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate has a molecular weight of 365.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-1-(2,3,4-trichlorophenyl)ethenyl] dimethyl phosphate is sourced from PubChem (CID 6445633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).