(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

C18H16N2O6 — CID 665276

IUPAC(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C18H16N2O6/c1-3-24-12-6-7-13-15(9-12)20(23)17(11(2)21)14(19-13)10-26-18(22)16-5-4-8-25-16/h4-9H,3,10H2,1-2H3
InChIKeyBILZJVFHIDZUSG-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.42
Rot. Bonds6

About (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (PubChem CID 665276) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.

Molecular Properties

Compound Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
PubChem CID665276
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C18H16N2O6/c1-3-24-12-6-7-13-15(9-12)20(23)17(11(2)21)14(19-13)10-26-18(22)16-5-4-8-25-16/h4-9H,3,10H2,1-2H3
InChIKeyBILZJVFHIDZUSG-UHFFFAOYSA-N
XLogP2.42
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzoyl-3-(((furan-2-carbonyl)oxy)methyl)quinoxaline 1-oxide
CID 2013207
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665071
(3-Acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
CID 3777229
2,3-Bis(furan-2-yl)-6-methoxyquinoxaline
CID 762708
Ethyl 3-{[(furan-2-ylcarbonyl)oxy]methyl}quinoxaline-2-carboxylate 1-oxide
CID 665189
(3-Acetyl-6-methoxy-4-oxidoquinoxalin-2-yl)methyl furan-2-carboxylate
CID 664947
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl thiophene-2-carboxylate
CID 3938585
2-Furylmethyl 6,7-difluoro-3-methyl-2-quinoxalinecarboxylate
CID 1208013
2-Furoyl-7-methoxy-3-trifluoromethylquinoxaline 4-oxide
CID 54612697
Methyl 7-ethoxy-3-[(2-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2020047
Methyl 7-ethoxy-3-[(4-fluorobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2026244
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
CID 3264295

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (CID 665276) is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.
What is the SMILES notation for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The canonical SMILES for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is CCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The InChIKey is BILZJVFHIDZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-3-24-12-6-7-13-15(9-12)20(23)17(11(2)21)14(19-13)10-26-18(22)16-5-4-8-25-16/h4-9H,3,10H2,1-2H3.
What are the key properties of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is sourced from PubChem (CID 665276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).