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

C29H18F8O3 — CID 138468667

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

2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane (PubChem CID 138468667) has the molecular formula C29H18F8O3 and a molecular weight of 566.44 g/mol. Its IUPAC name is 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane
• PubChem CID: 138468667
• Molecular Formula: C29H18F8O3
• Molecular Weight: 566.44 g/mol
• Exact Mass: 566.11
• IUPAC Name: 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane
• SMILES: CC1COC(c2ccc3c(F)c(OCc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)cc3c2)OC1
• InChI: InChI=1S/C29H18F8O3/c1-14-11-39-28(40-12-14)16-2-3-19-17(8-16)9-23(32)27(26(19)34)38-13-15-6-18-10-21(30)20(4-5-29(35,36)37)25(33)24(18)22(31)7-15/h2-3,6-10,14,28H,11-13H2,1H3
• InChIKey: NBBXDHBFRGORCG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane (CID 138468667) is 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane.

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

The canonical SMILES for 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane is CC1COC(c2ccc3c(F)c(OCc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)cc3c2)OC1.

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

The InChIKey is NBBXDHBFRGORCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F8O3/c1-14-11-39-28(40-12-14)16-2-3-19-17(8-16)9-23(32)27(26(19)34)38-13-15-6-18-10-21(30)20(4-5-29(35,36)37)25(33)24(18)22(31)7-15/h2-3,6-10,14,28H,11-13H2,1H3.

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

2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane has a molecular weight of 566.44 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,7-difluoro-6-[[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methoxy]naphthalen-2-yl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 138468667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).