2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide

C20H19FN2O3 — CID 2986250

IUPAC2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCCOc1ccc(-c2c(C)n([O-])c(C)c(-c3ccc(F)cc3)[n+]2=O)cc1
InChIInChI=1S/C20H19FN2O3/c1-4-26-18-11-7-16(8-12-18)20-14(3)22(24)13(2)19(23(20)25)15-5-9-17(21)10-6-15/h5-12H,4H2,1-3H3
InChIKeyXNHSIPMAWUGXNR-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.24
Rot. Bonds4

About 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide

2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide (PubChem CID 2986250) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide
PubChem CID2986250
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCCOc1ccc(-c2c(C)n([O-])c(C)c(-c3ccc(F)cc3)[n+]2=O)cc1
InChIInChI=1S/C20H19FN2O3/c1-4-26-18-11-7-16(8-12-18)20-14(3)22(24)13(2)19(23(20)25)15-5-9-17(21)10-6-15/h5-12H,4H2,1-3H3
InChIKeyXNHSIPMAWUGXNR-UHFFFAOYSA-N
XLogP4.24
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
The IUPAC name of 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide (CID 2986250) is 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide is CCOc1ccc(-c2c(C)n([O-])c(C)c(-c3ccc(F)cc3)[n+]2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
The InChIKey is XNHSIPMAWUGXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-4-26-18-11-7-16(8-12-18)20-14(3)22(24)13(2)19(23(20)25)15-5-9-17(21)10-6-15/h5-12H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide?
2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide has a molecular weight of 354.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3,5-dimethyl-4-oxidopyrazin-1-ium 1-oxide is sourced from PubChem (CID 2986250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).