(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate

C20H18N2O6 — CID 2016330

IUPAC(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc1OC
InChIInChI=1S/C20H18N2O6/c1-12(23)19-15(21-14-6-4-5-7-16(14)22(19)25)11-28-20(24)13-8-9-17(26-2)18(10-13)27-3/h4-10H,11H2,1-3H3
InChIKeyZRJCJCKWVRPHSM-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.44
Rot. Bonds6

About (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate (PubChem CID 2016330) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
PubChem CID2016330
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc1OC
InChIInChI=1S/C20H18N2O6/c1-12(23)19-15(21-14-6-4-5-7-16(14)22(19)25)11-28-20(24)13-8-9-17(26-2)18(10-13)27-3/h4-10H,11H2,1-3H3
InChIKeyZRJCJCKWVRPHSM-UHFFFAOYSA-N
XLogP2.44
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-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-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3792437
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
CID 3334828
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
methyl 7-methoxy-3-[(4-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 2016345
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate?
The IUPAC name of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate (CID 2016330) is (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate?
The canonical SMILES for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc1OC.
What is the InChIKey of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate?
The InChIKey is ZRJCJCKWVRPHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(23)19-15(21-14-6-4-5-7-16(14)22(19)25)11-28-20(24)13-8-9-17(26-2)18(10-13)27-3/h4-10H,11H2,1-3H3.
What are the key properties of (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate?
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate has a molecular weight of 382.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 2016330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).