(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

C21H14N2O5 — CID 2013207

IUPAC(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESO=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C21H14N2O5/c24-20(14-7-2-1-3-8-14)19-16(13-28-21(25)18-11-6-12-27-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2
InChIKeyBLMXXNSWKBXDTK-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.05
Rot. Bonds5

About (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (PubChem CID 2013207) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.

Molecular Properties

Compound Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
PubChem CID2013207
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESO=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C21H14N2O5/c24-20(14-7-2-1-3-8-14)19-16(13-28-21(25)18-11-6-12-27-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2
InChIKeyBLMXXNSWKBXDTK-UHFFFAOYSA-N
XLogP3.05
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665071
(3-Phenyl-1,2-oxazol-5-yl)methyl quinoline-2-carboxylate
CID 666233
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665276
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
2-Acetyl-3-((benzoyloxy)methyl)quinoxaline 1-oxide
CID 5040788
Ethyl 5-[(2-ethoxycarbonyl-4-quinolyl)oxymethyl]isoxazole-3-carboxylate
CID 44572513
3,6-Di(trifluoromethyl)-2-furoylquinoxaline-4-oxide
CID 23635777
Furan-2-yl-(1-oxy-3,6-bis-trifluoromethyl-quinoxalin-2-yl)-methanone
CID 23635778
3,7-Di(trifluoromethyl)-2-furoylquinoxaline-4-oxide
CID 23635779
Furan-2-yl-(1-oxy-3,7-bis-trifluoromethyl-quinoxalin-2-yl)-methanone
CID 23635780
Ethyl 5-(2-quinolyloxymethyl)isoxazole-3-carboxylate
CID 46230176

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (CID 2013207) is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.
What is the SMILES notation for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The canonical SMILES for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1ccco1.
What is the InChIKey of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The InChIKey is BLMXXNSWKBXDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c24-20(14-7-2-1-3-8-14)19-16(13-28-21(25)18-11-6-12-27-18)22-15-9-4-5-10-17(15)23(19)26/h1-12H,13H2.
What are the key properties of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is sourced from PubChem (CID 2013207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).