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

C26H19F4N3O6 — CID 21262796

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=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
InChIKeyRAYYBQGCWXMZOO-UHFFFAOYSA-N
MW545.45 g/mol
LogP5.99
Rot. Bonds11

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 Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine
PubChem CID21262796
Molecular FormulaC26H19F4N3O6
Molecular Weight545.45 g/mol
Exact Mass545.12
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-nitrophenoxy)pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=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
InChIKeyRAYYBQGCWXMZOO-UHFFFAOYSA-N
XLogP5.99
TPSA110.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).