3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one

C18H18N2O5 — CID 940323

IUPAC3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H18N2O5/c1-4-25-20-14-8-6-5-7-13(14)19(22)17(18(20)21)12-9-10-15(23-2)16(11-12)24-3/h5-11H,4H2,1-3H3
InChIKeyJFNWQCMWKSJBEF-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.77
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one

3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 940323) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one
PubChem CID940323
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21
InChIInChI=1S/C18H18N2O5/c1-4-25-20-14-8-6-5-7-13(14)19(22)17(18(20)21)12-9-10-15(23-2)16(11-12)24-3/h5-11H,4H2,1-3H3
InChIKeyJFNWQCMWKSJBEF-UHFFFAOYSA-N
XLogP1.77
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.77
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-(4-Ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one
CID 948254
1-hydroxy-3-(4-propoxyphenyl)-2(1H)-quinoxalinone 4-oxide
CID 2987853
3-(2,5-dimethoxyphenyl)-1-ethoxy-2(1H)-quinoxalinone 4-oxide
CID 2992374
1-hydroxy-3-(4-phenoxyphenyl)quinoxalin-2(1H)-one 4-oxide
CID 946915
2-(3,4-Dimethoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 783637
3-(4-methoxyphenyl)-1-(prop-2-en-1-yloxy)quinoxalin-2(1H)-one 4-oxide
CID 660071
1-ethoxy-3-(4-methoxyphenyl)quinoxalin-2(1H)-one 4-oxide
CID 660207
1-[(3,4-Dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one
CID 930332
3-(3,4-Dimethoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
CID 1931756
1-[(4-nitrobenzyl)oxy]-3-(4-propoxyphenyl)-2(1H)-quinoxalinone 4-oxide
CID 2199211
3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrobenzyl)oxy]-2(1H)-quinoxalinone 4-oxide
CID 2217718
3-(3,4-Dimethoxyphenyl)-1-methoxy-4-oxidoquinoxalin-4-ium-2-one
CID 947014

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one (CID 940323) is 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one is CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is JFNWQCMWKSJBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-25-20-14-8-6-5-7-13(14)19(22)17(18(20)21)12-9-10-15(23-2)16(11-12)24-3/h5-11H,4H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one?
3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 342.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-ethoxy-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 940323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).