6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene

C29H21F5O — CID 139857935

About 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139857935) has the molecular formula C29H21F5O and a molecular weight of 480.48 g/mol. Its IUPAC name is 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139857935
• Molecular Formula: C29H21F5O
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.15
• IUPAC Name: 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: CCCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H21F5O/c1-2-3-4-11-35-23-16-27(33)29(28(34)17-23)21-10-9-19(24(30)14-21)7-5-18-6-8-20-13-25(31)26(32)15-22(20)12-18/h6,8-10,12-17H,2-4,11H2,1H3
• InChIKey: KJXMWSTWMVFJRW-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	8.17
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-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139857935) is 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene.

What is the SMILES notation for 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The canonical SMILES for 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene is CCCCCOc1cc(F)c(-c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The InChIKey is KJXMWSTWMVFJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5O/c1-2-3-4-11-35-23-16-27(33)29(28(34)17-23)21-10-9-19(24(30)14-21)7-5-18-6-8-20-13-25(31)26(32)15-22(20)12-18/h6,8-10,12-17H,2-4,11H2,1H3.

What are the key properties of 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene?

6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 480.48 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139857935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).