[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate

C19H13F4N3O3 — CID 23972260

IUPAC[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C19H13F4N3O3/c1-2-14(18(27)26-17-15(22)9(20)7-10(21)16(17)23)29-19(28)13-8-24-11-5-3-4-6-12(11)25-13/h3-8,14H,2H2,1H3,(H,26,27)
InChIKeyROBVTZHMEBLHOL-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.76
Rot. Bonds5

About [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate (PubChem CID 23972260) has the molecular formula C19H13F4N3O3 and a molecular weight of 407.32 g/mol. Its IUPAC name is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate
PubChem CID23972260
Molecular FormulaC19H13F4N3O3
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C19H13F4N3O3/c1-2-14(18(27)26-17-15(22)9(20)7-10(21)16(17)23)29-19(28)13-8-24-11-5-3-4-6-12(11)25-13/h3-8,14H,2H2,1H3,(H,26,27)
InChIKeyROBVTZHMEBLHOL-UHFFFAOYSA-N
XLogP3.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate (CID 23972260) is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate is CCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is ROBVTZHMEBLHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O3/c1-2-14(18(27)26-17-15(22)9(20)7-10(21)16(17)23)29-19(28)13-8-24-11-5-3-4-6-12(11)25-13/h3-8,14H,2H2,1H3,(H,26,27).
What are the key properties of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate?
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 407.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23972260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).