6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene

C29H19F5O — CID 139857668

About 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139857668) has the molecular formula C29H19F5O and a molecular weight of 478.46 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
• PubChem CID: 139857668
• Molecular Formula: C29H19F5O
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.14
• IUPAC Name: 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
• SMILES: C=CCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H19F5O/c1-2-11-35-23-9-8-20(25(30)17-23)6-4-19-13-26(31)24(27(32)14-19)10-5-18-3-7-21-15-28(33)29(34)16-22(21)12-18/h2-3,7-9,12-17H,1,4,6,11H2
• InChIKey: VWKFCFNMKSVDES-UHFFFAOYSA-N
• XLogP: 7.29
• 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	478.46
LogP ≤ 5	7.29
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-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?

The IUPAC name of 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene (CID 139857668) is 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene.

What is the SMILES notation for 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?

The canonical SMILES for 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene is C=CCOc1ccc(CCc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?

The InChIKey is VWKFCFNMKSVDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F5O/c1-2-11-35-23-9-8-20(25(30)17-23)6-4-19-13-26(31)24(27(32)14-19)10-5-18-3-7-21-15-28(33)29(34)16-22(21)12-18/h2-3,7-9,12-17H,1,4,6,11H2.

What are the key properties of 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene?

6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 478.46 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139857668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).