6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C29H14F6O — CID 139858896

About 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139858896) has the molecular formula C29H14F6O and a molecular weight of 492.42 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139858896
• Molecular Formula: C29H14F6O
• Molecular Weight: 492.42 g/mol
• Exact Mass: 492.09
• IUPAC Name: 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
• SMILES: C=CCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H14F6O/c1-2-11-36-21-15-25(31)23(26(32)16-21)10-6-18-4-8-19(24(30)13-18)7-3-17-5-9-22-20(12-17)14-27(33)29(35)28(22)34/h2,4-5,8-9,12-16H,1,11H2
• InChIKey: VLSOHPKPPLMMQE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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]-1,2,3-trifluoronaphthalene?

The IUPAC name of 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139858896) is 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is C=CCOc1cc(F)c(C#Cc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)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]-1,2,3-trifluoronaphthalene?

The InChIKey is VLSOHPKPPLMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14F6O/c1-2-11-36-21-15-25(31)23(26(32)16-21)10-6-18-4-8-19(24(30)13-18)7-3-17-5-9-22-20(12-17)14-27(33)29(35)28(22)34/h2,4-5,8-9,12-16H,1,11H2.

What are the key properties of 6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 492.42 g/mol, XLogP of 7.04, 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]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139858896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).