6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene

C31H24F4 — CID 139856788

About 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139856788) has the molecular formula C31H24F4 and a molecular weight of 472.53 g/mol. Its IUPAC name is 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
• PubChem CID: 139856788
• Molecular Formula: C31H24F4
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.18
• IUPAC Name: 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
• SMILES: C/C=C/CCc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
• InChI: InChI=1S/C31H24F4/c1-2-3-4-5-24-19-29(33)27(30(34)20-24)16-12-22-8-6-21(7-9-22)10-11-23-13-15-26-25(18-23)14-17-28(32)31(26)35/h2-3,6-9,13-15,17-20H,4-5,12,16H2,1H3/b3-2+
• InChIKey: DZTUFOUGFIZIAU-NSCUHMNNSA-N
• XLogP: 8.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139856788) is 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene is C/C=C/CCc1cc(F)c(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1.

What is the InChIKey of 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The InChIKey is DZTUFOUGFIZIAU-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H24F4/c1-2-3-4-5-24-19-29(33)27(30(34)20-24)16-12-22-8-6-21(7-9-22)10-11-23-13-15-26-25(18-23)14-17-28(32)31(26)35/h2-3,6-9,13-15,17-20H,4-5,12,16H2,1H3/b3-2+.

What are the key properties of 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 472.53 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139856788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).