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

C11H20Cl2F2O7P2 — CID 20980505

IUPAC(1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(=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
InChIKeyQUFZZVWKOAORCQ-UHFFFAOYSA-N
MW435.12 g/mol
LogP5.69
Rot. Bonds12

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

(1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate (PubChem CID 20980505) has the molecular formula C11H20Cl2F2O7P2 and a molecular weight of 435.12 g/mol. Its IUPAC name is (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate.

Molecular Properties

Compound Name(1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate
PubChem CID20980505
Molecular FormulaC11H20Cl2F2O7P2
Molecular Weight435.12 g/mol
Exact Mass434.00
IUPAC Name(1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(=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
InChIKeyQUFZZVWKOAORCQ-UHFFFAOYSA-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 (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate?
The IUPAC name of (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate (CID 20980505) is (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate.
What is the SMILES notation for (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate?
The canonical SMILES for (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate is CCOP(=O)(OCC)OC(=C(F)Cl)C(F)(Cl)P(=O)(OCC)OCC.
What is the InChIKey of (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate?
The InChIKey is QUFZZVWKOAORCQ-UHFFFAOYSA-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.
What are the key properties of (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate?
(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 (1,3-dichloro-3-diethoxyphosphoryl-1,3-difluoroprop-1-en-2-yl) diethyl phosphate is sourced from PubChem (CID 20980505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).