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

C34H39F3O2 — CID 77345127

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane (PubChem CID 77345127) has the molecular formula C34H39F3O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
• PubChem CID: 77345127
• Molecular Formula: C34H39F3O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)CO1
• InChI: InChI=1S/C34H39F3O2/c1-3-5-6-7-8-9-10-12-26-17-20-30(34(37)33(26)36)25-15-13-24(14-16-25)27-18-19-29(31(35)21-27)28-22-38-32(11-4-2)39-23-28/h4,11,13-21,28,32H,3,5-10,12,22-23H2,1-2H3
• InChIKey: STUYSVITLUQGTM-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	9.76
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]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane (CID 77345127) is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane is CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)CO1.

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

The InChIKey is STUYSVITLUQGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O2/c1-3-5-6-7-8-9-10-12-26-17-20-30(34(37)33(26)36)25-15-13-24(14-16-25)27-18-19-29(31(35)21-27)28-22-38-32(11-4-2)39-23-28/h4,11,13-21,28,32H,3,5-10,12,22-23H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane has a molecular weight of 536.68 g/mol, XLogP of 9.76, 12 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]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 77345127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).