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

C22H22N2O5 — CID 3801874

IUPAC(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1nc2ccc(OCC)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-8-20(25)29-14-18-21(22(26)15-9-6-5-7-10-15)24(27)19-13-16(28-4-2)11-12-17(19)23-18/h5-7,9-13H,3-4,8,14H2,1-2H3
InChIKeyARFRHJUAMQIVLE-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.34
Rot. Bonds8

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

(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate (PubChem CID 3801874) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate.

Molecular Properties

Compound Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
PubChem CID3801874
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1nc2ccc(OCC)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-8-20(25)29-14-18-21(22(26)15-9-6-5-7-10-15)24(27)19-13-16(28-4-2)11-12-17(19)23-18/h5-7,9-13H,3-4,8,14H2,1-2H3
InChIKeyARFRHJUAMQIVLE-UHFFFAOYSA-N
XLogP3.34
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-tert-butylbenzoate
CID 2045293
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
(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
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 3433019
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 2-methoxyacetate
CID 5096604
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
(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 3-methylbutanoate
CID 3303428

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate?
The IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate (CID 3801874) is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate.
What is the SMILES notation for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate?
The canonical SMILES for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate is CCCC(=O)OCc1nc2ccc(OCC)cc2[n+]([O-])c1C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate?
The InChIKey is ARFRHJUAMQIVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-8-20(25)29-14-18-21(22(26)15-9-6-5-7-10-15)24(27)19-13-16(28-4-2)11-12-17(19)23-18/h5-7,9-13H,3-4,8,14H2,1-2H3.
What are the key properties of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate?
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate has a molecular weight of 394.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate is sourced from PubChem (CID 3801874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).