2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine

C27H26F4N2O4 — CID 70079642

About 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine

2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine (PubChem CID 70079642) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine.

Molecular Properties

• Compound Name: 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine
• PubChem CID: 70079642
• Molecular Formula: C27H26F4N2O4
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine
• SMILES: [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2ccc(C3OC4CCCCC43)cn2)cc1
• InChI: InChI=1S/C27H26F4N2O4/c28-26(29)36-23-8-6-17(14-24(23)37-27(30)31)20(13-16-9-11-33(34)12-10-16)21-7-5-18(15-32-21)25-19-3-1-2-4-22(19)35-25/h5-12,14-15,19-20,22,25-27H,1-4,13H2
• InChIKey: BFCXTESEBZXRHU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 67.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	5.92
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 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine?

The IUPAC name of 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine (CID 70079642) is 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine.

What is the SMILES notation for 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine?

The canonical SMILES for 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine is [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2ccc(C3OC4CCCCC43)cn2)cc1.

What is the InChIKey of 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine?

The InChIKey is BFCXTESEBZXRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c28-26(29)36-23-8-6-17(14-24(23)37-27(30)31)20(13-16-9-11-33(34)12-10-16)21-7-5-18(15-32-21)25-19-3-1-2-4-22(19)35-25/h5-12,14-15,19-20,22,25-27H,1-4,13H2.

What are the key properties of 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine?

2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine has a molecular weight of 518.51 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-5-(7-oxabicyclo[4.2.0]octan-8-yl)pyridine is sourced from PubChem (CID 70079642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).