5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane

C37H45F3O2 — CID 77344978

About 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane (PubChem CID 77344978) has the molecular formula C37H45F3O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane
• PubChem CID: 77344978
• Molecular Formula: C37H45F3O2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.34
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane
• SMILES: CCCC=CCc1ccc(-c2ccc(-c3ccc(C4COC(CCCCCCCCC)OC4)cc3F)cc2)c(F)c1F
• InChI: InChI=1S/C37H45F3O2/c1-3-5-7-9-10-11-13-15-35-41-25-31(26-42-35)30-21-22-32(34(38)24-30)27-16-18-28(19-17-27)33-23-20-29(36(39)37(33)40)14-12-8-6-4-2/h8,12,16-24,31,35H,3-7,9-11,13-15,25-26H2,1-2H3
• InChIKey: AFKZNAXCFLQSJG-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	10.93
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-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane (CID 77344978) is 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane is CCCC=CCc1ccc(-c2ccc(-c3ccc(C4COC(CCCCCCCCC)OC4)cc3F)cc2)c(F)c1F.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane?

The InChIKey is AFKZNAXCFLQSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3O2/c1-3-5-7-9-10-11-13-15-35-41-25-31(26-42-35)30-21-22-32(34(38)24-30)27-16-18-28(19-17-27)33-23-20-29(36(39)37(33)40)14-12-8-6-4-2/h8,12,16-24,31,35H,3-7,9-11,13-15,25-26H2,1-2H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane?

5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane has a molecular weight of 578.76 g/mol, XLogP of 10.93, 15 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-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane is sourced from PubChem (CID 77344978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).