6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

C28H14F6O — CID 139859456

About 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139859456) has the molecular formula C28H14F6O and a molecular weight of 480.41 g/mol. Its IUPAC name is 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139859456
• Molecular Formula: C28H14F6O
• Molecular Weight: 480.41 g/mol
• Exact Mass: 480.09
• IUPAC Name: 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: COCc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H14F6O/c1-35-15-18-11-25(31)22(26(32)12-18)7-4-17-9-23(29)21(24(30)10-17)6-3-16-2-5-19-13-27(33)28(34)14-20(19)8-16/h2,5,8-14H,15H2,1H3
• InChIKey: TUVPQJYHLQYGPX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.41
LogP ≤ 5	6.62
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-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139859456) is 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

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

The canonical SMILES for 6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is COCc1cc(F)c(C#Cc2cc(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-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?

The InChIKey is TUVPQJYHLQYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6O/c1-35-15-18-11-25(31)22(26(32)12-18)7-4-17-9-23(29)21(24(30)10-17)6-3-16-2-5-19-13-27(33)28(34)14-20(19)8-16/h2,5,8-14H,15H2,1H3.

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

6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 480.41 g/mol, XLogP of 6.62, 2 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-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139859456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).