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

C20H17FN2O5 — CID 3264295

IUPAC(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
SMILESCCOc1ccc2nc(COC(=O)c3ccc(F)cc3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H17FN2O5/c1-3-27-15-8-9-16-18(10-15)23(26)19(12(2)24)17(22-16)11-28-20(25)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyWYPBUTJILWSZJA-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.97
Rot. Bonds6

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

(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate (PubChem CID 3264295) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
PubChem CID3264295
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate
SMILESCCOc1ccc2nc(COC(=O)c3ccc(F)cc3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C20H17FN2O5/c1-3-27-15-8-9-16-18(10-15)23(26)19(12(2)24)17(22-16)11-28-20(25)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyWYPBUTJILWSZJA-UHFFFAOYSA-N
XLogP2.97
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate?
The IUPAC name of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate (CID 3264295) is (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate is CCOc1ccc2nc(COC(=O)c3ccc(F)cc3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate?
The InChIKey is WYPBUTJILWSZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-3-27-15-8-9-16-18(10-15)23(26)19(12(2)24)17(22-16)11-28-20(25)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3.
What are the key properties of (3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate?
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-fluorobenzoate has a molecular weight of 384.36 g/mol, XLogP of 2.97, 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 4-fluorobenzoate is sourced from PubChem (CID 3264295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).