6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

C30H24F4O — CID 139858930

About 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139858930) has the molecular formula C30H24F4O and a molecular weight of 476.51 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139858930
• Molecular Formula: C30H24F4O
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.18
• IUPAC Name: 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1
• InChI: InChI=1S/C30H24F4O/c1-2-3-14-35-25-11-7-20(8-12-25)4-5-22-16-27(31)26(28(32)17-22)13-9-21-6-10-23-18-29(33)30(34)19-24(23)15-21/h6-8,10-12,15-19H,2-5,14H2,1H3
• InChIKey: LVBXELLPDMHNGM-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	7.76
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-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139858930) is 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)cc1.

What is the InChIKey of 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The InChIKey is LVBXELLPDMHNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4O/c1-2-3-14-35-25-11-7-20(8-12-25)4-5-22-16-27(31)26(28(32)17-22)13-9-21-6-10-23-18-29(33)30(34)19-24(23)15-21/h6-8,10-12,15-19H,2-5,14H2,1H3.

What are the key properties of 6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 476.51 g/mol, XLogP of 7.76, 7 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)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139858930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).