4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile

C36H24F6N2O — CID 58383302

About 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile

4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 58383302) has the molecular formula C36H24F6N2O and a molecular weight of 614.59 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
• PubChem CID: 58383302
• Molecular Formula: C36H24F6N2O
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.18
• IUPAC Name: 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
• SMILES: C/C=C/CCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
• InChI: InChI=1S/C36H24F6N2O/c1-2-3-4-5-22-6-15-34(44-21-22)24-9-7-23(8-10-24)25-12-14-29(31(38)16-25)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-11-26(20-43)30(37)19-28/h2-3,6-19,21H,4-5H2,1H3/b3-2+
• InChIKey: KUFFJWRGXFYEMU-NSCUHMNNSA-N
• XLogP: 10.15
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?

The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 58383302) is 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?

The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is C/C=C/CCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.

What is the InChIKey of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?

The InChIKey is KUFFJWRGXFYEMU-NSCUHMNNSA-N. The full InChI is InChI=1S/C36H24F6N2O/c1-2-3-4-5-22-6-15-34(44-21-22)24-9-7-23(8-10-24)25-12-14-29(31(38)16-25)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-11-26(20-43)30(37)19-28/h2-3,6-19,21H,4-5H2,1H3/b3-2+.

What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?

4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 614.59 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 58383302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).