6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

C29H15F5O — CID 139859097

About 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139859097) has the molecular formula C29H15F5O and a molecular weight of 474.43 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
• PubChem CID: 139859097
• Molecular Formula: C29H15F5O
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.10
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
• SMILES: C=CCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H15F5O/c1-2-13-35-22-16-27(32)24(28(33)17-22)11-6-19-4-8-20(26(31)15-19)7-3-18-5-10-23-21(14-18)9-12-25(30)29(23)34/h2,4-5,8-10,12,14-17H,1,13H2
• InChIKey: JOUCAGYLXIJYKR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (CID 139859097) is 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.

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

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is C=CCOc1cc(F)c(C#Cc2ccc(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-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?

The InChIKey is JOUCAGYLXIJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F5O/c1-2-13-35-22-16-27(32)24(28(33)17-22)11-6-19-4-8-20(26(31)15-19)7-3-18-5-10-23-21(14-18)9-12-25(30)29(23)34/h2,4-5,8-10,12,14-17H,1,13H2.

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

6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 474.43 g/mol, XLogP of 6.90, 3 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-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139859097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).