ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

C20H15F3N4O4 — CID 15817046

IUPACethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n2c1C
InChIInChI=1S/C20H15F3N4O4/c1-3-31-19(30)16-10(2)27-15-7-14(26-5-4-11(8-26)9-28)12(20(21,22)23)6-13(15)24-18(29)17(27)25-16/h4-9H,3H2,1-2H3,(H,24,29)
InChIKeyQAKXFJZOGHPMTH-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.28
Rot. Bonds4

About ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 15817046) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
PubChem CID15817046
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC Nameethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n2c1C
InChIInChI=1S/C20H15F3N4O4/c1-3-31-19(30)16-10(2)27-15-7-14(26-5-4-11(8-26)9-28)12(20(21,22)23)6-13(15)24-18(29)17(27)25-16/h4-9H,3H2,1-2H3,(H,24,29)
InChIKeyQAKXFJZOGHPMTH-UHFFFAOYSA-N
XLogP3.28
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (CID 15817046) is ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n2c1C.
What is the InChIKey of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is QAKXFJZOGHPMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4/c1-3-31-19(30)16-10(2)27-15-7-14(26-5-4-11(8-26)9-28)12(20(21,22)23)6-13(15)24-18(29)17(27)25-16/h4-9H,3H2,1-2H3,(H,24,29).
What are the key properties of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 15817046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).