6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene

C31H24F6O — CID 139859072

About 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139859072) has the molecular formula C31H24F6O and a molecular weight of 526.52 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
• PubChem CID: 139859072
• Molecular Formula: C31H24F6O
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.17
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
• SMILES: CCCCCOc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H24F6O/c1-2-3-4-13-38-22-17-29(35)25(30(36)18-22)11-7-20-15-27(33)24(28(34)16-20)10-6-19-5-9-23-21(14-19)8-12-26(32)31(23)37/h5,8-9,12,14-18H,2-4,7,11,13H2,1H3
• InChIKey: RJUUWYMFSWBEOM-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	8.43
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-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene (CID 139859072) is 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene is CCCCCOc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?

The InChIKey is RJUUWYMFSWBEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6O/c1-2-3-4-13-38-22-17-29(35)25(30(36)18-22)11-7-20-15-27(33)24(28(34)16-20)10-6-19-5-9-23-21(14-19)8-12-26(32)31(23)37/h5,8-9,12,14-18H,2-4,7,11,13H2,1H3.

What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene?

6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 526.52 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139859072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).