[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate

C18H13F2N3O3 — CID 55423821

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F2N3O3/c1-10(17(24)23-13-7-6-11(19)8-12(13)20)26-18(25)16-9-21-14-4-2-3-5-15(14)22-16/h2-10H,1H3,(H,23,24)
InChIKeyUGWJIHXQGAIVHZ-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.09
Rot. Bonds4

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate (PubChem CID 55423821) has the molecular formula C18H13F2N3O3 and a molecular weight of 357.32 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
PubChem CID55423821
Molecular FormulaC18H13F2N3O3
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
SMILESCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F2N3O3/c1-10(17(24)23-13-7-6-11(19)8-12(13)20)26-18(25)16-9-21-14-4-2-3-5-15(14)22-16/h2-10H,1H3,(H,23,24)
InChIKeyUGWJIHXQGAIVHZ-UHFFFAOYSA-N
XLogP3.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate (CID 55423821) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate is CC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is UGWJIHXQGAIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O3/c1-10(17(24)23-13-7-6-11(19)8-12(13)20)26-18(25)16-9-21-14-4-2-3-5-15(14)22-16/h2-10H,1H3,(H,23,24).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 357.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 55423821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).