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

C32H35F3O3 — CID 67736766

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

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67736766) has the molecular formula C32H35F3O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67736766
• Molecular Formula: C32H35F3O3
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.25
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CO1
• InChI: InChI=1S/C32H35F3O3/c1-3-5-7-9-30-37-20-25(21-38-30)26-15-14-24(19-28(26)33)22-10-12-23(13-11-22)27-16-17-29(32(35)31(27)34)36-18-8-6-4-2/h3,5,10-17,19,25,30H,4,6-9,18,20-21H2,1-2H3/b5-3+
• InChIKey: PXWYIFDSQXYNEB-HWKANZROSA-N
• XLogP: 8.82
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (CID 67736766) is 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CO1.

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

The InChIKey is PXWYIFDSQXYNEB-HWKANZROSA-N. The full InChI is InChI=1S/C32H35F3O3/c1-3-5-7-9-30-37-20-25(21-38-30)26-15-14-24(19-28(26)33)22-10-12-23(13-11-22)27-16-17-29(32(35)31(27)34)36-18-8-6-4-2/h3,5,10-17,19,25,30H,4,6-9,18,20-21H2,1-2H3/b5-3+.

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

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 524.62 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67736766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).