ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate

C21H19N3O5+2 — CID 123169977

IUPACethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate
SMILESCCOC(=O)c1ccc2[nH+]cc3[n+](c2c1)C(=O)N(c1ccc(OCC)cc1)C3=O
InChIInChI=1S/C21H18N3O5/c1-3-28-15-8-6-14(7-9-15)23-19(25)18-12-22-16-10-5-13(20(26)29-4-2)11-17(16)24(18)21(23)27/h5-12H,3-4H2,1-2H3/q+1/p+1
InChIKeyCCFHWDWCDLZHAF-UHFFFAOYSA-O
MW393.40 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate

ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate (PubChem CID 123169977) has the molecular formula C21H19N3O5+2 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate
PubChem CID123169977
Molecular FormulaC21H19N3O5+2
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Nameethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate
SMILESCCOC(=O)c1ccc2[nH+]cc3[n+](c2c1)C(=O)N(c1ccc(OCC)cc1)C3=O
InChIInChI=1S/C21H18N3O5/c1-3-28-15-8-6-14(7-9-15)23-19(25)18-12-22-16-10-5-13(20(26)29-4-2)11-17(16)24(18)21(23)27/h5-12H,3-4H2,1-2H3/q+1/p+1
InChIKeyCCFHWDWCDLZHAF-UHFFFAOYSA-O
XLogP2.15
TPSA90.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-7,8-dimethylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
CID 123972806
2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
CID 56622718
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885407
ethyl 3,4-diethoxybenzoate
CID 586407
[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16592674
ethyl (2R,6S,8R,12R)-4,10-bis(4-ethoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 11871594
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate (CID 123169977) is ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate is CCOC(=O)c1ccc2[nH+]cc3[n+](c2c1)C(=O)N(c1ccc(OCC)cc1)C3=O.
What is the InChIKey of ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate?
The InChIKey is CCFHWDWCDLZHAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N3O5/c1-3-28-15-8-6-14(7-9-15)23-19(25)18-12-22-16-10-5-13(20(26)29-4-2)11-17(16)24(18)21(23)27/h5-12H,3-4H2,1-2H3/q+1/p+1.
What are the key properties of ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate?
ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate is sourced from PubChem (CID 123169977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).