6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene

C30H21F3O — CID 139857179

About 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139857179) has the molecular formula C30H21F3O and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
• PubChem CID: 139857179
• Molecular Formula: C30H21F3O
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.15
• IUPAC Name: 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
• SMILES: CCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
• InChI: InChI=1S/C30H21F3O/c1-2-3-18-34-26-15-13-24(29(32)20-26)12-10-22-6-4-21(5-7-22)8-9-23-11-16-27-25(19-23)14-17-28(31)30(27)33/h4-7,11,13-17,19-20H,2-3,18H2,1H3
• InChIKey: AJLHYRUXRAHQOS-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139857179) is 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene is CCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1.

What is the InChIKey of 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The InChIKey is AJLHYRUXRAHQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3O/c1-2-3-18-34-26-15-13-24(29(32)20-26)12-10-22-6-4-21(5-7-22)8-9-23-11-16-27-25(19-23)14-17-28(31)30(27)33/h4-7,11,13-17,19-20H,2-3,18H2,1H3.

What are the key properties of 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 454.49 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139857179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).