5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane

C29H27F3O2 — CID 139858925

About 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane

5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane (PubChem CID 139858925) has the molecular formula C29H27F3O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
• PubChem CID: 139858925
• Molecular Formula: C29H27F3O2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.20
• IUPAC Name: 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)OC1
• InChI: InChI=1S/C29H27F3O2/c1-2-3-4-5-23-18-33-27(34-19-23)15-13-21-8-6-20(7-9-21)10-11-22-12-14-25-24(16-22)17-26(30)29(32)28(25)31/h2-3,6-9,12,14,16-17,23,27H,4-5,13,15,18-19H2,1H3/b3-2+
• InChIKey: QPNHIQMTQLQKJX-NSCUHMNNSA-N
• XLogP: 6.93
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	6.93
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 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The IUPAC name of 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane (CID 139858925) is 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane.

What is the SMILES notation for 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The canonical SMILES for 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane is C/C=C/CCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)OC1.

What is the InChIKey of 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The InChIKey is QPNHIQMTQLQKJX-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H27F3O2/c1-2-3-4-5-23-18-33-27(34-19-23)15-13-21-8-6-20(7-9-21)10-11-22-12-14-25-24(16-22)17-26(30)29(32)28(25)31/h2-3,6-9,12,14,16-17,23,27H,4-5,13,15,18-19H2,1H3/b3-2+.

What are the key properties of 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane has a molecular weight of 464.53 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139858925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).