5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine

C26H19F4N3O6 — CID 21262796

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine (PubChem CID 21262796) has the molecular formula C26H19F4N3O6 and a molecular weight of 545.45 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine
• PubChem CID: 21262796
• Molecular Formula: C26H19F4N3O6
• Molecular Weight: 545.45 g/mol
• Exact Mass: 545.12
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine
• SMILES: O=[N+]([O-])c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
• InChI: InChI=1S/C26H19F4N3O6/c27-25(28)38-22-7-1-17(14-23(22)39-26(29)30)21(13-16-9-11-32(34)12-10-16)18-2-8-24(31-15-18)37-20-5-3-19(4-6-20)33(35)36/h1-12,14-15,21,25-26H,13H2
• InChIKey: RAYYBQGCWXMZOO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 110.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine (CID 21262796) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine.

What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine?

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine is O=[N+]([O-])c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1.

What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine?

The InChIKey is RAYYBQGCWXMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O6/c27-25(28)38-22-7-1-17(14-23(22)39-26(29)30)21(13-16-9-11-32(34)12-10-16)18-2-8-24(31-15-18)37-20-5-3-19(4-6-20)33(35)36/h1-12,14-15,21,25-26H,13H2.

What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine?

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine has a molecular weight of 545.45 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine is sourced from PubChem (CID 21262796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).