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

C30H30F6O3 — CID 139871339

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

5-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane (PubChem CID 139871339) has the molecular formula C30H30F6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-but-3-enyl-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-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
• PubChem CID: 139871339
• Molecular Formula: C30H30F6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 5-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
• SMILES: C=CCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)OC1
• InChI: InChI=1S/C30H30F6O3/c1-2-3-4-21-16-37-27(38-17-21)12-7-19-6-11-24-23(13-19)10-9-22(28(24)33)8-5-20-14-25(31)29(26(32)15-20)39-18-30(34,35)36/h2,6,9-11,13-15,21,27H,1,3-5,7-8,12,16-18H2
• InChIKey: JOSJDIBRWCDOFM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-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-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane (CID 139871339) is 5-but-3-enyl-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-but-3-enyl-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-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane is C=CCCC1COC(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)OC1.

What is the InChIKey of 5-but-3-enyl-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 JOSJDIBRWCDOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6O3/c1-2-3-4-21-16-37-27(38-17-21)12-7-19-6-11-24-23(13-19)10-9-22(28(24)33)8-5-20-14-25(31)29(26(32)15-20)39-18-30(34,35)36/h2,6,9-11,13-15,21,27H,1,3-5,7-8,12,16-18H2.

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

5-but-3-enyl-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 552.56 g/mol, XLogP of 7.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-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 139871339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).