ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate

C11H19ClFO6P — CID 11209783

IUPACethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
SMILESCCOC(=O)C(F)(C(=O)C(C)Cl)P(=O)(OCC)OCC
InChIInChI=1S/C11H19ClFO6P/c1-5-17-10(15)11(13,9(14)8(4)12)20(16,18-6-2)19-7-3/h8H,5-7H2,1-4H3
InChIKeyWYBSUSVVCKGVSG-UHFFFAOYSA-N
MW332.69 g/mol
LogP2.68
Rot. Bonds9

About ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate

ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate (PubChem CID 11209783) has the molecular formula C11H19ClFO6P and a molecular weight of 332.69 g/mol. Its IUPAC name is ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
PubChem CID11209783
Molecular FormulaC11H19ClFO6P
Molecular Weight332.69 g/mol
Exact Mass332.06
IUPAC Nameethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
SMILESCCOC(=O)C(F)(C(=O)C(C)Cl)P(=O)(OCC)OCC
InChIInChI=1S/C11H19ClFO6P/c1-5-17-10(15)11(13,9(14)8(4)12)20(16,18-6-2)19-7-3/h8H,5-7H2,1-4H3
InChIKeyWYBSUSVVCKGVSG-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
The IUPAC name of ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate (CID 11209783) is ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate.
What is the SMILES notation for ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
The canonical SMILES for ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate is CCOC(=O)C(F)(C(=O)C(C)Cl)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
The InChIKey is WYBSUSVVCKGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClFO6P/c1-5-17-10(15)11(13,9(14)8(4)12)20(16,18-6-2)19-7-3/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate?
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate has a molecular weight of 332.69 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate is sourced from PubChem (CID 11209783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).