6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

C30H21F3O — CID 139858283

About 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139858283) has the molecular formula C30H21F3O and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139858283
• Molecular Formula: C30H21F3O
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.15
• IUPAC Name: 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
• SMILES: CCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1
• InChI: InChI=1S/C30H21F3O/c1-2-3-18-34-26-15-12-23(13-16-26)9-8-21-4-6-22(7-5-21)10-11-24-14-17-27-25(19-24)20-28(31)30(33)29(27)32/h4-7,12-17,19-20H,2-3,18H2,1H3
• InChIKey: FWOSJRMLEGJGTM-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139858283) is 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is CCCCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)cc1.

What is the InChIKey of 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

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

What are the key properties of 6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene?

6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene 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-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139858283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).