5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane

C26H24F6O2 — CID 138468731

About 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane

5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane (PubChem CID 138468731) has the molecular formula C26H24F6O2 and a molecular weight of 482.46 g/mol. Its IUPAC name is 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 138468731
• Molecular Formula: C26H24F6O2
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.17
• IUPAC Name: 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane
• SMILES: CC1COC(C2CCC(/C=C/c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)CC2)OC1
• InChI: InChI=1S/C26H24F6O2/c1-15-13-33-25(34-14-15)18-6-4-16(5-7-18)2-3-17-10-19-12-21(27)20(8-9-26(30,31)32)24(29)23(19)22(28)11-17/h2-3,10-12,15-16,18,25H,4-7,13-14H2,1H3/b3-2+
• InChIKey: LKWITDXMAULDDY-NSCUHMNNSA-N
• XLogP: 7.00
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane (CID 138468731) is 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane.

What is the SMILES notation for 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane?

The canonical SMILES for 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane is CC1COC(C2CCC(/C=C/c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)CC2)OC1.

What is the InChIKey of 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane?

The InChIKey is LKWITDXMAULDDY-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H24F6O2/c1-15-13-33-25(34-14-15)18-6-4-16(5-7-18)2-3-17-10-19-12-21(27)20(8-9-26(30,31)32)24(29)23(19)22(28)11-17/h2-3,10-12,15-16,18,25H,4-7,13-14H2,1H3/b3-2+.

What are the key properties of 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane?

5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 482.46 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[4-[(E)-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 138468731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).