5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane

C26H26F4O2 — CID 139873146

About 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane

5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane (PubChem CID 139873146) has the molecular formula C26H26F4O2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
• PubChem CID: 139873146
• Molecular Formula: C26H26F4O2
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.19
• IUPAC Name: 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
• SMILES: CCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C26H26F4O2/c1-2-16-14-31-24(32-15-16)10-5-17-4-9-21-20(11-17)8-7-19(25(21)29)6-3-18-12-22(27)26(30)23(28)13-18/h4,7-9,11-13,16,24H,2-3,5-6,10,14-15H2,1H3
• InChIKey: MVMCQBAYHIVCGS-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

The IUPAC name of 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane (CID 139873146) is 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane.

What is the SMILES notation for 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

The canonical SMILES for 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane is CCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

The InChIKey is MVMCQBAYHIVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O2/c1-2-16-14-31-24(32-15-16)10-5-17-4-9-21-20(11-17)8-7-19(25(21)29)6-3-18-12-22(27)26(30)23(28)13-18/h4,7-9,11-13,16,24H,2-3,5-6,10,14-15H2,1H3.

What are the key properties of 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane?

5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane has a molecular weight of 446.48 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139873146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).