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

C27H26F4O2 — CID 67736869

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

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane (PubChem CID 67736869) has the molecular formula C27H26F4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
• PubChem CID: 67736869
• Molecular Formula: C27H26F4O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.19
• IUPAC Name: 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
• SMILES: CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C27H26F4O2/c1-3-5-23-32-14-19(15-33-23)22-13-12-21(26(30)27(22)31)18-8-6-17(7-9-18)20-11-10-16(4-2)24(28)25(20)29/h6-13,19,23H,3-5,14-15H2,1-2H3
• InChIKey: CQDVDVGCGYGAKV-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane (CID 67736869) is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane is CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)CO1.

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

The InChIKey is CQDVDVGCGYGAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O2/c1-3-5-23-32-14-19(15-33-23)22-13-12-21(26(30)27(22)31)18-8-6-17(7-9-18)20-11-10-16(4-2)24(28)25(20)29/h6-13,19,23H,3-5,14-15H2,1-2H3.

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

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane has a molecular weight of 458.50 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane is sourced from PubChem (CID 67736869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).