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

C27H16F6O — CID 139856759

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

6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139856759) has the molecular formula C27H16F6O and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139856759
• Molecular Formula: C27H16F6O
• Molecular Weight: 470.41 g/mol
• Exact Mass: 470.11
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: COc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C27H16F6O/c1-34-19-13-24(30)21(25(31)14-19)7-4-16-9-22(28)20(23(29)10-16)6-3-15-2-5-17-11-26(32)27(33)12-18(17)8-15/h2,5,8-14H,4,7H2,1H3
• InChIKey: BEJBETXFHHDOOK-UHFFFAOYSA-N
• XLogP: 6.87
• 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	470.41
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139856759) is 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

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

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is COc1cc(F)c(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.

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

The InChIKey is BEJBETXFHHDOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6O/c1-34-19-13-24(30)21(25(31)14-19)7-4-16-9-22(28)20(23(29)10-16)6-3-15-2-5-17-11-26(32)27(33)12-18(17)8-15/h2,5,8-14H,4,7H2,1H3.

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

6-[2-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 470.41 g/mol, XLogP of 6.87, 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-(2,6-difluoro-4-methoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139856759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).