1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one

C18H18N2O5 — CID 930332

IUPAC1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one
SMILESCOc1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1OC
InChIInChI=1S/C18H18N2O5/c1-12-18(21)20(15-7-5-4-6-14(15)19(12)22)25-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11H2,1-3H3
InChIKeyVFUVFVGOGGWBCW-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.59
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one

1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 930332) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one
PubChem CID930332
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one
SMILESCOc1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1OC
InChIInChI=1S/C18H18N2O5/c1-12-18(21)20(15-7-5-4-6-14(15)19(12)22)25-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11H2,1-3H3
InChIKeyVFUVFVGOGGWBCW-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one (CID 930332) is 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one is COc1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is VFUVFVGOGGWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-18(21)20(15-7-5-4-6-14(15)19(12)22)25-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 342.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 930332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).