[(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate

C11H20Cl2F2O7P2 — CID 3057167

IUPAC[(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(/F)Cl)C(F)(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C11H20Cl2F2O7P2/c1-5-18-23(16,19-6-2)11(13,15)9(10(12)14)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3/b10-9+
InChIKeyQUFZZVWKOAORCQ-MDZDMXLPSA-N
MW435.12 g/mol
LogP5.69
Rot. Bonds12

About [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate

[(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate (PubChem CID 3057167) has the molecular formula C11H20Cl2F2O7P2 and a molecular weight of 435.12 g/mol. Its IUPAC name is [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate.

Molecular Properties

Compound Name[(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate
PubChem CID3057167
Molecular FormulaC11H20Cl2F2O7P2
Molecular Weight435.12 g/mol
Exact Mass434.00
IUPAC Name[(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(/F)Cl)C(F)(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C11H20Cl2F2O7P2/c1-5-18-23(16,19-6-2)11(13,15)9(10(12)14)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3/b10-9+
InChIKeyQUFZZVWKOAORCQ-MDZDMXLPSA-N
XLogP5.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.12
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate?
The IUPAC name of [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate (CID 3057167) is [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate.
What is the SMILES notation for [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate?
The canonical SMILES for [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(/F)Cl)C(F)(Cl)P(=O)(OCC)OCC.
What is the InChIKey of [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate?
The InChIKey is QUFZZVWKOAORCQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20Cl2F2O7P2/c1-5-18-23(16,19-6-2)11(13,15)9(10(12)14)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3/b10-9+.
What are the key properties of [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate?
[(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate has a molecular weight of 435.12 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl] diethyl phosphate is sourced from PubChem (CID 3057167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).