ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate

C13H9F5O4 — CID 15467418

IUPACethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9F5O4/c1-3-22-13(21)5(4(2)19)12(20)6-7(14)9(16)11(18)10(17)8(6)15/h5H,3H2,1-2H3
InChIKeyAMSOGIOWYWHLGY-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.33
Rot. Bonds5

About ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate

ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate (PubChem CID 15467418) has the molecular formula C13H9F5O4 and a molecular weight of 324.20 g/mol. Its IUPAC name is ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
PubChem CID15467418
Molecular FormulaC13H9F5O4
Molecular Weight324.20 g/mol
Exact Mass324.04
IUPAC Nameethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9F5O4/c1-3-22-13(21)5(4(2)19)12(20)6-7(14)9(16)11(18)10(17)8(6)15/h5H,3H2,1-2H3
InChIKeyAMSOGIOWYWHLGY-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate (CID 15467418) is ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate is CCOC(=O)C(C(C)=O)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate?
The InChIKey is AMSOGIOWYWHLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5O4/c1-3-22-13(21)5(4(2)19)12(20)6-7(14)9(16)11(18)10(17)8(6)15/h5H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate?
ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate has a molecular weight of 324.20 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate is sourced from PubChem (CID 15467418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).