diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

C8H12Cl3O4P — CID 20836176

IUPACdiethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCCOP(=O)(OCC)O/C=C(\C=C(Cl)Cl)/Cl
InChIInChI=1S/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3/b7-6+
InChIKeyOBOWFNLWGVYPDT-VOTSOKGWSA-N
MW309.50 g/mol
LogP3.20
Rot. Bonds7

About diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate

diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (PubChem CID 20836176) has the molecular formula C8H12Cl3O4P and a molecular weight of 309.50 g/mol. Its IUPAC name is diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.

Molecular Properties

Compound Namediethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
PubChem CID20836176
Molecular FormulaC8H12Cl3O4P
Molecular Weight309.50 g/mol
Exact Mass307.95
IUPAC Namediethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate
SMILESCCOP(=O)(OCC)O/C=C(\C=C(Cl)Cl)/Cl
InChIInChI=1S/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3/b7-6+
InChIKeyOBOWFNLWGVYPDT-VOTSOKGWSA-N
XLogP3.20
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity302

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.20
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Phosphoric acid, 2,2-dichloroethenyl dipropyl ester
CID 120168
2,4,4-Trichlorobutadienyl diethyl phosphate
CID 3017809
Diethyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 6365643
Bis(prop-2-enyl) 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 53733654
Dipropan-2-yl 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 53816715
4-[Butyl(ethoxy)phosphoryl]oxy-1,1,3-trichlorobuta-1,3-diene
CID 54324906
Ethyl methyl 2,4,4-trichlorobuta-1,3-dienyl phosphate
CID 54337905
2,4,4-Trichlorobutadienyl dimethyl phosphate
CID 54369891
2,4,4-Trichlorobuta-1,3-dienyl dihydrogen phosphate
CID 54398013
2-Chloroprop-1-enyl dimethyl phosphate
CID 54493184
2,2-Dichloroethenyl prop-2-enyl propyl phosphate
CID 88760409
2,2-Dichloroethenyl methyl prop-2-enyl phosphate
CID 88760740

Frequently Asked Questions

What is the IUPAC name of diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The IUPAC name of diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate (CID 20836176) is diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate.
What is the SMILES notation for diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The canonical SMILES for diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is CCOP(=O)(OCC)O/C=C(\C=C(Cl)Cl)/Cl.
What is the InChIKey of diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
The InChIKey is OBOWFNLWGVYPDT-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12Cl3O4P/c1-3-13-16(12,14-4-2)15-6-7(9)5-8(10)11/h5-6H,3-4H2,1-2H3/b7-6+.
What are the key properties of diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate?
diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate has a molecular weight of 309.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1E)-2,4,4-trichlorobuta-1,3-dienyl] phosphate is sourced from PubChem (CID 20836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).