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

C30H30F4O2 — CID 67735492

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

2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67735492) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67735492
• Molecular Formula: C30H30F4O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C30H30F4O2/c1-3-5-6-8-19-17-35-30(36-18-19)25-16-15-24(28(33)29(25)34)21-11-9-20(10-12-21)23-14-13-22(7-4-2)26(31)27(23)32/h3,5,9-16,19,30H,4,6-8,17-18H2,1-2H3/b5-3+
• InChIKey: VZQBIYXZSRTCBM-HWKANZROSA-N
• XLogP: 8.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 67735492) is 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CCC)c(F)c4F)cc3)c(F)c2F)OC1.

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

The InChIKey is VZQBIYXZSRTCBM-HWKANZROSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-3-5-6-8-19-17-35-30(36-18-19)25-16-15-24(28(33)29(25)34)21-11-9-20(10-12-21)23-14-13-22(7-4-2)26(31)27(23)32/h3,5,9-16,19,30H,4,6-8,17-18H2,1-2H3/b5-3+.

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

2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 498.56 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67735492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).