(2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane

C26H20F4O2 — CID 139858581

About (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane

(2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane (PubChem CID 139858581) has the molecular formula C26H20F4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane.

Molecular Properties

• Compound Name: (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
• PubChem CID: 139858581
• Molecular Formula: C26H20F4O2
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.14
• IUPAC Name: (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
• SMILES: C=CCC[C@@H]1CO[C@@H](c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CO1
• InChI: InChI=1S/C26H20F4O2/c1-2-3-4-20-14-32-24(15-31-20)18-9-8-17(22(27)12-18)7-5-16-6-10-21-19(11-16)13-23(28)26(30)25(21)29/h2,6,8-13,20,24H,1,3-4,14-15H2/t20-,24-/m1/s1
• InChIKey: AUAZYUSVUSICOL-HYBUGGRVSA-N
• XLogP: 6.22
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?

The IUPAC name of (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane (CID 139858581) is (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane.

What is the SMILES notation for (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?

The canonical SMILES for (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane is C=CCC[C@@H]1CO[C@@H](c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CO1.

What is the InChIKey of (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?

The InChIKey is AUAZYUSVUSICOL-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H20F4O2/c1-2-3-4-20-14-32-24(15-31-20)18-9-8-17(22(27)12-18)7-5-16-6-10-21-19(11-16)13-23(28)26(30)25(21)29/h2,6,8-13,20,24H,1,3-4,14-15H2/t20-,24-/m1/s1.

What are the key properties of (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane?

(2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane has a molecular weight of 440.44 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane is sourced from PubChem (CID 139858581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).