methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate

C23H24N2O6 — CID 4268640

IUPACmethyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc(C(C)(C)C)cc2)nc2ccc(OC)cc2[n+]1[O-]
InChIInChI=1S/C23H24N2O6/c1-23(2,3)15-8-6-14(7-9-15)21(26)31-13-18-20(22(27)30-5)25(28)19-12-16(29-4)10-11-17(19)24-18/h6-12H,13H2,1-5H3
InChIKeyQBKRXMSRNNZGBN-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.32
Rot. Bonds5

About methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate

methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 4268640) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID4268640
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc(C(C)(C)C)cc2)nc2ccc(OC)cc2[n+]1[O-]
InChIInChI=1S/C23H24N2O6/c1-23(2,3)15-8-6-14(7-9-15)21(26)31-13-18-20(22(27)30-5)25(28)19-12-16(29-4)10-11-17(19)24-18/h6-12H,13H2,1-5H3
InChIKeyQBKRXMSRNNZGBN-UHFFFAOYSA-N
XLogP3.32
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
CID 67974256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 4268640) is methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(COC(=O)c2ccc(C(C)(C)C)cc2)nc2ccc(OC)cc2[n+]1[O-].
What is the InChIKey of methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is QBKRXMSRNNZGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-23(2,3)15-8-6-14(7-9-15)21(26)31-13-18-20(22(27)30-5)25(28)19-12-16(29-4)10-11-17(19)24-18/h6-12H,13H2,1-5H3.
What are the key properties of methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate?
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 4268640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).