methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate

C21H18Cl2N2O8 — CID 3334828

IUPACmethyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cc(Cl)c(Cl)cc2[n+]1[O-]
InChIInChI=1S/C21H18Cl2N2O8/c1-29-16-5-10(6-17(30-2)19(16)31-3)20(26)33-9-14-18(21(27)32-4)25(28)15-8-12(23)11(22)7-13(15)24-14/h5-8H,9H2,1-4H3
InChIKeySITMKWKQUCWXLW-UHFFFAOYSA-N
MW497.29 g/mol
LogP3.34
Rot. Bonds7

About methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate

methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate (PubChem CID 3334828) has the molecular formula C21H18Cl2N2O8 and a molecular weight of 497.29 g/mol. Its IUPAC name is methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
PubChem CID3334828
Molecular FormulaC21H18Cl2N2O8
Molecular Weight497.29 g/mol
Exact Mass496.04
IUPAC Namemethyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cc(Cl)c(Cl)cc2[n+]1[O-]
InChIInChI=1S/C21H18Cl2N2O8/c1-29-16-5-10(6-17(30-2)19(16)31-3)20(26)33-9-14-18(21(27)32-4)25(28)15-8-12(23)11(22)7-13(15)24-14/h5-8H,9H2,1-4H3
InChIKeySITMKWKQUCWXLW-UHFFFAOYSA-N
XLogP3.34
TPSA120.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
CID 2016330
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 4781182
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
dimethyl-(3-triethylsilylpropyl)-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium
CID 3069374

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate (CID 3334828) is methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate is COC(=O)c1c(COC(=O)c2cc(OC)c(OC)c(OC)c2)nc2cc(Cl)c(Cl)cc2[n+]1[O-].
What is the InChIKey of methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate?
The InChIKey is SITMKWKQUCWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O8/c1-29-16-5-10(6-17(30-2)19(16)31-3)20(26)33-9-14-18(21(27)32-4)25(28)15-8-12(23)11(22)7-13(15)24-14/h5-8H,9H2,1-4H3.
What are the key properties of methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate?
methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate has a molecular weight of 497.29 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3334828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).