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

C32H34F4O2 — CID 67737162

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

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67737162) has the molecular formula C32H34F4O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67737162
• Molecular Formula: C32H34F4O2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.25
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C32H34F4O2/c1-3-5-7-9-23-15-16-25(30(34)29(23)33)21-11-13-22(14-12-21)26-17-18-27(32(36)31(26)35)24-19-37-28(38-20-24)10-8-6-4-2/h4,6,11-18,24,28H,3,5,7-10,19-20H2,1-2H3/b6-4+
• InChIKey: OMKVTEKOPUDZSO-GQCTYLIASA-N
• XLogP: 9.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (CID 67737162) is 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

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

The InChIKey is OMKVTEKOPUDZSO-GQCTYLIASA-N. The full InChI is InChI=1S/C32H34F4O2/c1-3-5-7-9-23-15-16-25(30(34)29(23)33)21-11-13-22(14-12-21)26-17-18-27(32(36)31(26)35)24-19-37-28(38-20-24)10-8-6-4-2/h4,6,11-18,24,28H,3,5,7-10,19-20H2,1-2H3/b6-4+.

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

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 526.61 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67737162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).