5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane

C32H34F4O3 — CID 77345297

About 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane (PubChem CID 77345297) has the molecular formula C32H34F4O3 and a molecular weight of 542.61 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
• PubChem CID: 77345297
• Molecular Formula: C32H34F4O3
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.24
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
• SMILES: CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C32H34F4O3/c1-3-5-7-9-28-38-19-23(20-39-28)26-15-14-24(29(33)30(26)34)21-10-12-22(13-11-21)25-16-17-27(32(36)31(25)35)37-18-8-6-4-2/h3,5,10-17,23,28H,4,6-9,18-20H2,1-2H3
• InChIKey: RINWVRMZKRXLNI-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	8.96
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane (CID 77345297) is 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane is CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

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

The InChIKey is RINWVRMZKRXLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4O3/c1-3-5-7-9-28-38-19-23(20-39-28)26-15-14-24(29(33)30(26)34)21-10-12-22(13-11-21)25-16-17-27(32(36)31(25)35)37-18-8-6-4-2/h3,5,10-17,23,28H,4,6-9,18-20H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane has a molecular weight of 542.61 g/mol, XLogP of 8.96, 11 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-pentoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane is sourced from PubChem (CID 77345297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).