(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate

C20H18N2O5 — CID 3605758

IUPAC(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
SMILESCCC(=O)OCc1nc2ccc(OC)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C20H18N2O5/c1-3-18(23)27-12-16-19(20(24)13-7-5-4-6-8-13)22(25)17-11-14(26-2)9-10-15(17)21-16/h4-11H,3,12H2,1-2H3
InChIKeyQLWBNPUQODUTBS-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.56
Rot. Bonds6

About (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate

(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate (PubChem CID 3605758) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate.

Molecular Properties

Compound Name(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
PubChem CID3605758
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
SMILESCCC(=O)OCc1nc2ccc(OC)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C20H18N2O5/c1-3-18(23)27-12-16-19(20(24)13-7-5-4-6-8-13)22(25)17-11-14(26-2)9-10-15(17)21-16/h4-11H,3,12H2,1-2H3
InChIKeyQLWBNPUQODUTBS-UHFFFAOYSA-N
XLogP2.56
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.56
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'}

Analyze (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
CID 5096604
(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
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
CID 4320169
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 3433019
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2016345
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate?
The IUPAC name of (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate (CID 3605758) is (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate.
What is the SMILES notation for (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate?
The canonical SMILES for (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate is CCC(=O)OCc1nc2ccc(OC)cc2[n+]([O-])c1C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate?
The InChIKey is QLWBNPUQODUTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-18(23)27-12-16-19(20(24)13-7-5-4-6-8-13)22(25)17-11-14(26-2)9-10-15(17)21-16/h4-11H,3,12H2,1-2H3.
What are the key properties of (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate?
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate has a molecular weight of 366.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate is sourced from PubChem (CID 3605758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).