(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate

C29H28N2O5 — CID 2045293

IUPAC(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
SMILESCCOc1ccc2nc(COC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIInChI=1S/C29H28N2O5/c1-5-35-22-15-16-23-25(17-22)31(34)26(27(32)19-9-7-6-8-10-19)24(30-23)18-36-28(33)20-11-13-21(14-12-20)29(2,3)4/h6-17H,5,18H2,1-4H3
InChIKeyXPNQDAKSTAHROK-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.15
Rot. Bonds7

About (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate

(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate (PubChem CID 2045293) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
PubChem CID2045293
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
SMILESCCOc1ccc2nc(COC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIInChI=1S/C29H28N2O5/c1-5-35-22-15-16-23-25(17-22)31(34)26(27(32)19-9-7-6-8-10-19)24(30-23)18-36-28(33)20-11-13-21(14-12-20)29(2,3)4/h6-17H,5,18H2,1-4H3
InChIKeyXPNQDAKSTAHROK-UHFFFAOYSA-N
XLogP5.15
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.15
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'}

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Related Compounds

(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(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

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate?
The IUPAC name of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate (CID 2045293) is (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate is CCOc1ccc2nc(COC(=O)c3ccc(C(C)(C)C)cc3)c(C(=O)c3ccccc3)[n+]([O-])c2c1.
What is the InChIKey of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate?
The InChIKey is XPNQDAKSTAHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-5-35-22-15-16-23-25(17-22)31(34)26(27(32)19-9-7-6-8-10-19)24(30-23)18-36-28(33)20-11-13-21(14-12-20)29(2,3)4/h6-17H,5,18H2,1-4H3.
What are the key properties of (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate?
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate has a molecular weight of 484.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 2045293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).