5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane

C28H28F4O3 — CID 67736904

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

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane (PubChem CID 67736904) has the molecular formula C28H28F4O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
• PubChem CID: 67736904
• Molecular Formula: C28H28F4O3
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.20
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
• SMILES: CCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C28H28F4O3/c1-3-5-24-34-15-19(16-35-24)22-11-10-20(25(29)26(22)30)17-6-8-18(9-7-17)21-12-13-23(33-14-4-2)28(32)27(21)31/h6-13,19,24H,3-5,14-16H2,1-2H3
• InChIKey: PBRABXVEMNEGLF-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane (CID 67736904) is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane is CCCOc1ccc(-c2ccc(-c3ccc(C4COC(CCC)OC4)c(F)c3F)cc2)c(F)c1F.

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

The InChIKey is PBRABXVEMNEGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4O3/c1-3-5-24-34-15-19(16-35-24)22-11-10-20(25(29)26(22)30)17-6-8-18(9-7-17)21-12-13-23(33-14-4-2)28(32)27(21)31/h6-13,19,24H,3-5,14-16H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane has a molecular weight of 488.52 g/mol, XLogP of 7.62, 8 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-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 67736904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).