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

C26H26F4O4 — CID 139875646

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

2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane (PubChem CID 139875646) has the molecular formula C26H26F4O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
• PubChem CID: 139875646
• Molecular Formula: C26H26F4O4
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
• SMILES: COCCC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)OC1
• InChI: InChI=1S/C26H26F4O4/c1-31-13-12-18-15-32-25(33-16-18)21-8-11-23-20(14-21)7-6-19(24(23)27)5-2-17-3-9-22(10-4-17)34-26(28,29)30/h3-4,6-11,14,18,25H,2,5,12-13,15-16H2,1H3
• InChIKey: ZUAPDXFHENGHHO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane (CID 139875646) is 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane.

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

The canonical SMILES for 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane is COCCC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)OC1.

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

The InChIKey is ZUAPDXFHENGHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O4/c1-31-13-12-18-15-32-25(33-16-18)21-8-11-23-20(14-21)7-6-19(24(23)27)5-2-17-3-9-22(10-4-17)34-26(28,29)30/h3-4,6-11,14,18,25H,2,5,12-13,15-16H2,1H3.

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

2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane has a molecular weight of 478.48 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane is sourced from PubChem (CID 139875646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).