methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate

C18H16N2O7 — CID 3616119

IUPACmethyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccco3)c(C(=O)OC)[n+]([O-])c2c1
InChIInChI=1S/C18H16N2O7/c1-3-25-11-6-7-12-14(9-11)20(23)16(18(22)24-2)13(19-12)10-27-17(21)15-5-4-8-26-15/h4-9H,3,10H2,1-2H3
InChIKeyVUZRBVJHDJGHKP-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.00
Rot. Bonds6

About methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate

methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 3616119) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID3616119
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Namemethyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccco3)c(C(=O)OC)[n+]([O-])c2c1
InChIInChI=1S/C18H16N2O7/c1-3-25-11-6-7-12-14(9-11)20(23)16(18(22)24-2)13(19-12)10-27-17(21)15-5-4-8-26-15/h4-9H,3,10H2,1-2H3
InChIKeyVUZRBVJHDJGHKP-UHFFFAOYSA-N
XLogP2.00
TPSA114.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate with MolForge

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Related Compounds

methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
[5-(furan-2-carbonyloxymethyl)-3-pyridinyl]methyl furan-2-carboxylate
CID 4534837
N-(4-ethoxyphenyl)furan-2-carboxamide
CID 711236
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] furan-2-carboxylate
CID 7813816
4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid
CID 119026976

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 3616119) is methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOc1ccc2nc(COC(=O)c3ccco3)c(C(=O)OC)[n+]([O-])c2c1.
What is the InChIKey of methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is VUZRBVJHDJGHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-3-25-11-6-7-12-14(9-11)20(23)16(18(22)24-2)13(19-12)10-27-17(21)15-5-4-8-26-15/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).