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

C30H31F3O3 — CID 77345138

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

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane (PubChem CID 77345138) has the molecular formula C30H31F3O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
• PubChem CID: 77345138
• Molecular Formula: C30H31F3O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CO1
• InChI: InChI=1S/C30H31F3O3/c1-3-5-6-16-34-27-15-14-25(29(32)30(27)33)21-10-8-20(9-11-21)22-12-13-24(26(31)17-22)23-18-35-28(7-4-2)36-19-23/h4,7-15,17,23,28H,3,5-6,16,18-19H2,1-2H3
• InChIKey: LWNQGYHOXABESH-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	8.04
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-prop-1-enyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane (CID 77345138) is 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane is CC=CC1OCC(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-prop-1-enyl-1,3-dioxane?

The InChIKey is LWNQGYHOXABESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O3/c1-3-5-6-16-34-27-15-14-25(29(32)30(27)33)21-10-8-20(9-11-21)22-12-13-24(26(31)17-22)23-18-35-28(7-4-2)36-19-23/h4,7-15,17,23,28H,3,5-6,16,18-19H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane has a molecular weight of 496.57 g/mol, XLogP of 8.04, 9 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-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 77345138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).