5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane

C34H40F4O3 — CID 67736986

About 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane (PubChem CID 67736986) has the molecular formula C34H40F4O3 and a molecular weight of 572.68 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
• PubChem CID: 67736986
• Molecular Formula: C34H40F4O3
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.29
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
• SMILES: CCCCCCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCCCC)OC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C34H40F4O3/c1-3-5-7-8-10-20-39-29-19-18-27(33(37)34(29)38)24-14-12-23(13-15-24)26-16-17-28(32(36)31(26)35)25-21-40-30(41-22-25)11-9-6-4-2/h12-19,25,30H,3-11,20-22H2,1-2H3
• InChIKey: CVYCZGGIPFXONV-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	9.96
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-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane (CID 67736986) is 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane is CCCCCCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCCCC)OC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane?

The InChIKey is CVYCZGGIPFXONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4O3/c1-3-5-7-8-10-20-39-29-19-18-27(33(37)34(29)38)24-14-12-23(13-15-24)26-16-17-28(32(36)31(26)35)25-21-40-30(41-22-25)11-9-6-4-2/h12-19,25,30H,3-11,20-22H2,1-2H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane?

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane has a molecular weight of 572.68 g/mol, XLogP of 9.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane is sourced from PubChem (CID 67736986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).