2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane

C35H30F8O3 — CID 59328997

About 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane (PubChem CID 59328997) has the molecular formula C35H30F8O3 and a molecular weight of 650.61 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane
• PubChem CID: 59328997
• Molecular Formula: C35H30F8O3
• Molecular Weight: 650.61 g/mol
• Exact Mass: 650.21
• IUPAC Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane
• SMILES: CCCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C35H30F8O3/c1-2-3-4-5-6-20-18-44-34(45-19-20)22-9-7-21(8-10-22)23-11-12-26(27(36)13-23)24-14-28(37)32(29(38)15-24)35(42,43)46-25-16-30(39)33(41)31(40)17-25/h7-17,20,34H,2-6,18-19H2,1H3
• InChIKey: RZLMTZWDMVVXBL-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane (CID 59328997) is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane is CCCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane?

The InChIKey is RZLMTZWDMVVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F8O3/c1-2-3-4-5-6-20-18-44-34(45-19-20)22-9-7-21(8-10-22)23-11-12-26(27(36)13-23)24-14-28(37)32(29(38)15-24)35(42,43)46-25-16-30(39)33(41)31(40)17-25/h7-17,20,34H,2-6,18-19H2,1H3.

What are the key properties of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane?

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane has a molecular weight of 650.61 g/mol, XLogP of 10.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane is sourced from PubChem (CID 59328997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).