ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

C11H8F4O3 — CID 600916

IUPACethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
InChIKeyKWDVJYLIAJHEOW-UHFFFAOYSA-N
MW264.17 g/mol
LogP2.38
Rot. Bonds4

About ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (PubChem CID 600916) has the molecular formula C11H8F4O3 and a molecular weight of 264.17 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
PubChem CID600916
Molecular FormulaC11H8F4O3
Molecular Weight264.17 g/mol
Exact Mass264.04
IUPAC Nameethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
InChIKeyKWDVJYLIAJHEOW-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (CID 600916) is ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The InChIKey is KWDVJYLIAJHEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3.
What are the key properties of ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate has a molecular weight of 264.17 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is sourced from PubChem (CID 600916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).