(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate

C20H18N2O5 — CID 2043744

IUPAC(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
SMILESCCOc1ccc2nc(COC(=O)c3ccccc3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H18N2O5/c1-3-26-15-9-10-16-18(11-15)22(25)19(13(2)23)17(21-16)12-27-20(24)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyRNVNHGMJXQVXCI-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.83
Rot. Bonds6

About (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate

(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate (PubChem CID 2043744) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
PubChem CID2043744
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
SMILESCCOc1ccc2nc(COC(=O)c3ccccc3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H18N2O5/c1-3-26-15-9-10-16-18(11-15)22(25)19(13(2)23)17(21-16)12-27-20(24)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyRNVNHGMJXQVXCI-UHFFFAOYSA-N
XLogP2.83
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.83
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-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
CID 2016330
(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 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
The IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate (CID 2043744) is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate.
What is the SMILES notation for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
The canonical SMILES for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate is CCOc1ccc2nc(COC(=O)c3ccccc3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
The InChIKey is RNVNHGMJXQVXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-26-15-9-10-16-18(11-15)22(25)19(13(2)23)17(21-16)12-27-20(24)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate?
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate is sourced from PubChem (CID 2043744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).