ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate

C11H9ClF2O3 — CID 168860146

IUPACethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H9ClF2O3/c1-2-17-11(16)7(5-15)6-3-8(12)10(14)4-9(6)13/h3-5,7H,2H2,1H3
InChIKeyVEMNZGLGGZQLMF-UHFFFAOYSA-N
MW262.64 g/mol
LogP2.46
Rot. Bonds4

About ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate

ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate (PubChem CID 168860146) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
PubChem CID168860146
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Nameethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H9ClF2O3/c1-2-17-11(16)7(5-15)6-3-8(12)10(14)4-9(6)13/h3-5,7H,2H2,1H3
InChIKeyVEMNZGLGGZQLMF-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate (CID 168860146) is ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate is CCOC(=O)C(C=O)c1cc(Cl)c(F)cc1F.
What is the InChIKey of ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
The InChIKey is VEMNZGLGGZQLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c1-2-17-11(16)7(5-15)6-3-8(12)10(14)4-9(6)13/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate has a molecular weight of 262.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 168860146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).