(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate

C23H22N2O6 — CID 3723925

IUPAC(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)C3CCCO3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIInChI=1S/C23H22N2O6/c1-2-29-16-10-11-17-19(13-16)25(28)21(22(26)15-7-4-3-5-8-15)18(24-17)14-31-23(27)20-9-6-12-30-20/h3-5,7-8,10-11,13,20H,2,6,9,12,14H2,1H3
InChIKeyLKRLRBAWMGUYBH-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.72
Rot. Bonds7

About (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate

(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate (PubChem CID 3723925) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate.

Molecular Properties

Compound Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
PubChem CID3723925
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)C3CCCO3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIInChI=1S/C23H22N2O6/c1-2-29-16-10-11-17-19(13-16)25(28)21(22(26)15-7-4-3-5-8-15)18(24-17)14-31-23(27)20-9-6-12-30-20/h3-5,7-8,10-11,13,20H,2,6,9,12,14H2,1H3
InChIKeyLKRLRBAWMGUYBH-UHFFFAOYSA-N
XLogP2.72
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.72
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

(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 4-tert-butylbenzoate
CID 2045293
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid
CID 119026976
[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl oxolane-2-carboxylate
CID 90948134
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)oxolane-2-carboxamide
CID 75981701
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate?
The IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate (CID 3723925) is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate.
What is the SMILES notation for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate?
The canonical SMILES for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate is CCOc1ccc2nc(COC(=O)C3CCCO3)c(C(=O)c3ccccc3)[n+]([O-])c2c1.
What is the InChIKey of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate?
The InChIKey is LKRLRBAWMGUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-2-29-16-10-11-17-19(13-16)25(28)21(22(26)15-7-4-3-5-8-15)18(24-17)14-31-23(27)20-9-6-12-30-20/h3-5,7-8,10-11,13,20H,2,6,9,12,14H2,1H3.
What are the key properties of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate?
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate is sourced from PubChem (CID 3723925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).