5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane

C35H30F8O3 — CID 59329662

About 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane

5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane (PubChem CID 59329662) has the molecular formula C35H30F8O3 and a molecular weight of 650.61 g/mol. Its IUPAC name is 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
• PubChem CID: 59329662
• Molecular Formula: C35H30F8O3
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.21
• IUPAC Name: 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
• SMILES: CCCCCc1ccc(C(F)(F)OC2COC(c3ccc(-c4ccc(-c5ccc(C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)OC2)cc1
• InChI: InChI=1S/C35H30F8O3/c1-2-3-4-5-21-6-11-25(12-7-21)35(42,43)46-26-19-44-33(45-20-26)24-9-14-28(31(37)18-24)22-8-13-27(30(36)16-22)23-10-15-29(32(38)17-23)34(39,40)41/h6-18,26,33H,2-5,19-20H2,1H3
• InChIKey: XUKNWOLBXQDUKF-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?

The IUPAC name of 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane (CID 59329662) is 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane.

What is the SMILES notation for 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?

The canonical SMILES for 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane is CCCCCc1ccc(C(F)(F)OC2COC(c3ccc(-c4ccc(-c5ccc(C(F)(F)F)c(F)c5)c(F)c4)c(F)c3)OC2)cc1.

What is the InChIKey of 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?

The InChIKey is XUKNWOLBXQDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F8O3/c1-2-3-4-5-21-6-11-25(12-7-21)35(42,43)46-26-19-44-33(45-20-26)24-9-14-28(31(37)18-24)22-8-13-27(30(36)16-22)23-10-15-29(32(38)17-23)34(39,40)41/h6-18,26,33H,2-5,19-20H2,1H3.

What are the key properties of 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?

5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane has a molecular weight of 650.61 g/mol, XLogP of 10.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-(4-pentylphenyl)methoxy]-2-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 59329662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).