[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate

C16H13ClF3N3O4 — CID 23206487

IUPAC[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc2c(=O)[nH]c3cc(C(F)(F)F)c(Cl)cc3n2c1CC
InChIInChI=1S/C16H13ClF3N3O4/c1-3-10-14(27-15(25)26-4-2)22-12-13(24)21-9-5-7(16(18,19)20)8(17)6-11(9)23(10)12/h5-6H,3-4H2,1-2H3,(H,21,24)
InChIKeyXLTBHTGQADREIX-UHFFFAOYSA-N
MW403.74 g/mol
LogP3.95
Rot. Bonds3

About [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate

[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate (PubChem CID 23206487) has the molecular formula C16H13ClF3N3O4 and a molecular weight of 403.74 g/mol. Its IUPAC name is [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate
PubChem CID23206487
Molecular FormulaC16H13ClF3N3O4
Molecular Weight403.74 g/mol
Exact Mass403.05
IUPAC Name[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc2c(=O)[nH]c3cc(C(F)(F)F)c(Cl)cc3n2c1CC
InChIInChI=1S/C16H13ClF3N3O4/c1-3-10-14(27-15(25)26-4-2)22-12-13(24)21-9-5-7(16(18,19)20)8(17)6-11(9)23(10)12/h5-6H,3-4H2,1-2H3,(H,21,24)
InChIKeyXLTBHTGQADREIX-UHFFFAOYSA-N
XLogP3.95
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate?
The IUPAC name of [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate (CID 23206487) is [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate.
What is the SMILES notation for [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate?
The canonical SMILES for [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate is CCOC(=O)Oc1nc2c(=O)[nH]c3cc(C(F)(F)F)c(Cl)cc3n2c1CC.
What is the InChIKey of [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate?
The InChIKey is XLTBHTGQADREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O4/c1-3-10-14(27-15(25)26-4-2)22-12-13(24)21-9-5-7(16(18,19)20)8(17)6-11(9)23(10)12/h5-6H,3-4H2,1-2H3,(H,21,24).
What are the key properties of [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate?
[8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate has a molecular weight of 403.74 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-2-yl] ethyl carbonate is sourced from PubChem (CID 23206487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).