5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane

C28H28F6O4 — CID 139874580

About 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane

5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane (PubChem CID 139874580) has the molecular formula C28H28F6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
• PubChem CID: 139874580
• Molecular Formula: C28H28F6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
• SMILES: CCCCOC1COC(c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C28H28F6O4/c1-2-3-10-35-21-14-36-27(37-15-21)20-8-9-22-19(13-20)7-6-18(25(22)31)5-4-17-11-23(29)26(24(30)12-17)38-16-28(32,33)34/h6-9,11-13,21,27H,2-5,10,14-16H2,1H3
• InChIKey: BDFJDRWUAYYXPH-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?

The IUPAC name of 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane (CID 139874580) is 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane.

What is the SMILES notation for 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?

The canonical SMILES for 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane is CCCCOC1COC(c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?

The InChIKey is BDFJDRWUAYYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O4/c1-2-3-10-35-21-14-36-27(37-15-21)20-8-9-22-19(13-20)7-6-18(25(22)31)5-4-17-11-23(29)26(24(30)12-17)38-16-28(32,33)34/h6-9,11-13,21,27H,2-5,10,14-16H2,1H3.

What are the key properties of 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?

5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane has a molecular weight of 542.52 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane is sourced from PubChem (CID 139874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).