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

C27H25F3O3 — CID 139856962

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

5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane (PubChem CID 139856962) has the molecular formula C27H25F3O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
• PubChem CID: 139856962
• Molecular Formula: C27H25F3O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.18
• IUPAC Name: 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
• SMILES: COCCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)OC1
• InChI: InChI=1S/C27H25F3O3/c1-31-13-12-21-16-32-25(33-17-21)11-9-19-4-2-18(3-5-19)6-7-20-8-10-23-22(14-20)15-24(28)27(30)26(23)29/h2-5,8,10,14-15,21,25H,9,11-13,16-17H2,1H3
• InChIKey: JLNOONMNHBHKFC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane?

The IUPAC name of 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane (CID 139856962) is 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane.

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

The canonical SMILES for 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane is COCCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)OC1.

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

The InChIKey is JLNOONMNHBHKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3/c1-31-13-12-21-16-32-25(33-17-21)11-9-19-4-2-18(3-5-19)6-7-20-8-10-23-22(14-20)15-24(28)27(30)26(23)29/h2-5,8,10,14-15,21,25H,9,11-13,16-17H2,1H3.

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

5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane has a molecular weight of 454.49 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139856962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).