ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

C22H22N2O6 — CID 3796441

IUPACethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccc(OCC)cc2[n+]1[O-]
InChIInChI=1S/C22H22N2O6/c1-4-28-16-10-11-17-19(12-16)24(27)20(22(26)29-5-2)18(23-17)13-30-21(25)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyZESGHAHXMVWFRV-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.11
Rot. Bonds7

About ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 3796441) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID3796441
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccc(OCC)cc2[n+]1[O-]
InChIInChI=1S/C22H22N2O6/c1-4-28-16-10-11-17-19(12-16)24(27)20(22(26)29-5-2)18(23-17)13-30-21(25)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyZESGHAHXMVWFRV-UHFFFAOYSA-N
XLogP3.11
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.11
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-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 3796441) is ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(COC(=O)c2ccc(C)cc2)nc2ccc(OCC)cc2[n+]1[O-].
What is the InChIKey of ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is ZESGHAHXMVWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-28-16-10-11-17-19(12-16)24(27)20(22(26)29-5-2)18(23-17)13-30-21(25)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3796441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).