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

C27H22F4N2O4 — CID 21262814

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine (PubChem CID 21262814) has the molecular formula C27H22F4N2O4 and a molecular weight of 514.48 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine
• PubChem CID: 21262814
• Molecular Formula: C27H22F4N2O4
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.15
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine
• SMILES: [O-][n+]1ccc(CC(c2ccc(OCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C27H22F4N2O4/c28-26(29)36-23-8-6-20(15-24(23)37-27(30)31)22(14-18-10-12-33(34)13-11-18)21-7-9-25(32-16-21)35-17-19-4-2-1-3-5-19/h1-13,15-16,22,26-27H,14,17H2
• InChIKey: LAKWOLDKTFYXIX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 67.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', '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-phenylmethoxypyridine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine (CID 21262814) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine.

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

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine is [O-][n+]1ccc(CC(c2ccc(OCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.

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

The InChIKey is LAKWOLDKTFYXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O4/c28-26(29)36-23-8-6-20(15-24(23)37-27(30)31)22(14-18-10-12-33(34)13-11-18)21-7-9-25(32-16-21)35-17-19-4-2-1-3-5-19/h1-13,15-16,22,26-27H,14,17H2.

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

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-phenylmethoxypyridine has a molecular weight of 514.48 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenylmethoxypyridine is sourced from PubChem (CID 21262814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).