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

C36H43F3O2 — CID 67736126

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67736126) has the molecular formula C36H43F3O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67736126
• Molecular Formula: C36H43F3O2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.32
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-12-13-28-19-22-32(36(39)35(28)38)27-17-15-26(16-18-27)31-21-20-29(23-33(31)37)30-24-40-34(41-25-30)14-11-6-4-2/h4,6,15-23,30,34H,3,5,7-14,24-25H2,1-2H3/b6-4+
• InChIKey: QMBBLILXQUZPJW-GQCTYLIASA-N
• XLogP: 10.54
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	10.54
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-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (CID 67736126) is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.

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

The InChIKey is QMBBLILXQUZPJW-GQCTYLIASA-N. The full InChI is InChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-12-13-28-19-22-32(36(39)35(28)38)27-17-15-26(16-18-27)31-21-20-29(23-33(31)37)30-24-40-34(41-25-30)14-11-6-4-2/h4,6,15-23,30,34H,3,5,7-14,24-25H2,1-2H3/b6-4+.

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 564.73 g/mol, XLogP of 10.54, 14 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-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67736126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).