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

C30H32F6O4 — CID 139871802

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

5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane (PubChem CID 139871802) has the molecular formula C30H32F6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
• PubChem CID: 139871802
• Molecular Formula: C30H32F6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
• SMILES: CCCCOC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C30H32F6O4/c1-2-3-12-37-23-16-38-27(39-17-23)11-6-19-5-10-24-22(13-19)9-8-21(28(24)33)7-4-20-14-25(31)29(26(32)15-20)40-18-30(34,35)36/h5,8-10,13-15,23,27H,2-4,6-7,11-12,16-18H2,1H3
• InChIKey: GYBRLNUWHCAQRT-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	7.47
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-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane?

The IUPAC name of 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane (CID 139871802) is 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane.

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

The canonical SMILES for 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane is CCCCOC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)OC1.

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

The InChIKey is GYBRLNUWHCAQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6O4/c1-2-3-12-37-23-16-38-27(39-17-23)11-6-19-5-10-24-22(13-19)9-8-21(28(24)33)7-4-20-14-25(31)29(26(32)15-20)40-18-30(34,35)36/h5,8-10,13-15,23,27H,2-4,6-7,11-12,16-18H2,1H3.

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

5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane has a molecular weight of 570.57 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 139871802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).