(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate

C19H14Cl2N2O5 — CID 5096604

IUPAC(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1nc2cc(Cl)c(Cl)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C19H14Cl2N2O5/c1-27-10-17(24)28-9-15-18(19(25)11-5-3-2-4-6-11)23(26)16-8-13(21)12(20)7-14(16)22-15/h2-8H,9-10H2,1H3
InChIKeyNEBXYWGOMZFTIZ-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.10
Rot. Bonds6

About (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate

(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate (PubChem CID 5096604) has the molecular formula C19H14Cl2N2O5 and a molecular weight of 421.24 g/mol. Its IUPAC name is (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate.

Molecular Properties

Compound Name(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
PubChem CID5096604
Molecular FormulaC19H14Cl2N2O5
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Name(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
SMILESCOCC(=O)OCc1nc2cc(Cl)c(Cl)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C19H14Cl2N2O5/c1-27-10-17(24)28-9-15-18(19(25)11-5-3-2-4-6-11)23(26)16-8-13(21)12(20)7-14(16)22-15/h2-8H,9-10H2,1H3
InChIKeyNEBXYWGOMZFTIZ-UHFFFAOYSA-N
XLogP3.10
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.10
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-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate 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-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 3433019
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
(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 butanoate
CID 3801874
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3792437
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
CID 4320169
methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
CID 3334828
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(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-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate?
The IUPAC name of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate (CID 5096604) is (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate.
What is the SMILES notation for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate?
The canonical SMILES for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate is COCC(=O)OCc1nc2cc(Cl)c(Cl)cc2[n+]([O-])c1C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate?
The InChIKey is NEBXYWGOMZFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5/c1-27-10-17(24)28-9-15-18(19(25)11-5-3-2-4-6-11)23(26)16-8-13(21)12(20)7-14(16)22-15/h2-8H,9-10H2,1H3.
What are the key properties of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate?
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate has a molecular weight of 421.24 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate is sourced from PubChem (CID 5096604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).