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

C18H11F4N3O3 — CID 23744739

IUPAC[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H11F4N3O3/c1-8(17(26)25-16-14(21)9(19)6-10(20)15(16)22)28-18(27)13-7-23-11-4-2-3-5-12(11)24-13/h2-8H,1H3,(H,25,26)
InChIKeyNBEAQIDINWHOHN-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.37
Rot. Bonds4

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

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate (PubChem CID 23744739) has the molecular formula C18H11F4N3O3 and a molecular weight of 393.30 g/mol. Its IUPAC name is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate
PubChem CID23744739
Molecular FormulaC18H11F4N3O3
Molecular Weight393.30 g/mol
Exact Mass393.07
IUPAC Name[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H11F4N3O3/c1-8(17(26)25-16-14(21)9(19)6-10(20)15(16)22)28-18(27)13-7-23-11-4-2-3-5-12(11)24-13/h2-8H,1H3,(H,25,26)
InChIKeyNBEAQIDINWHOHN-UHFFFAOYSA-N
XLogP3.37
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.37
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 [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate (CID 23744739) is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate is CC(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)propan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is NBEAQIDINWHOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3O3/c1-8(17(26)25-16-14(21)9(19)6-10(20)15(16)22)28-18(27)13-7-23-11-4-2-3-5-12(11)24-13/h2-8H,1H3,(H,25,26).
What are the key properties of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate?
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 393.30 g/mol, XLogP of 3.37, 4 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)propan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 23744739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).