[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate

C17H9F4N3O3 — CID 23831432

IUPAC[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate
SMILESO=C(COC(=O)c1cnc2ccccc2n1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H9F4N3O3/c18-8-5-9(19)15(21)16(14(8)20)24-13(25)7-27-17(26)12-6-22-10-3-1-2-4-11(10)23-12/h1-6H,7H2,(H,24,25)
InChIKeyJUEDQMPTCOBXMU-UHFFFAOYSA-N
MW379.27 g/mol
LogP2.98
Rot. Bonds4

About [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate

[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate (PubChem CID 23831432) has the molecular formula C17H9F4N3O3 and a molecular weight of 379.27 g/mol. Its IUPAC name is [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate
PubChem CID23831432
Molecular FormulaC17H9F4N3O3
Molecular Weight379.27 g/mol
Exact Mass379.06
IUPAC Name[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate
SMILESO=C(COC(=O)c1cnc2ccccc2n1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H9F4N3O3/c18-8-5-9(19)15(21)16(14(8)20)24-13(25)7-27-17(26)12-6-22-10-3-1-2-4-11(10)23-12/h1-6H,7H2,(H,24,25)
InChIKeyJUEDQMPTCOBXMU-UHFFFAOYSA-N
XLogP2.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate (CID 23831432) is [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate is O=C(COC(=O)c1cnc2ccccc2n1)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate?
The InChIKey is JUEDQMPTCOBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N3O3/c18-8-5-9(19)15(21)16(14(8)20)24-13(25)7-27-17(26)12-6-22-10-3-1-2-4-11(10)23-12/h1-6H,7H2,(H,24,25).
What are the key properties of [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate?
[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate has a molecular weight of 379.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23831432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).