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

C30H31F3O2 — CID 67736639

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

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67736639) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 67736639
• Molecular Formula: C30H31F3O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)CO1
• InChI: InChI=1S/C30H31F3O2/c1-3-5-6-8-22-13-16-26(30(33)29(22)32)21-11-9-20(10-12-21)23-14-15-25(27(31)17-23)24-18-34-28(7-4-2)35-19-24/h4,7,9-17,24,28H,3,5-6,8,18-19H2,1-2H3/b7-4+
• InChIKey: YYNVCLRICCSYHV-QPJJXVBHSA-N
• XLogP: 8.20
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	8.20
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-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 67736639) is 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)CO1.

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

The InChIKey is YYNVCLRICCSYHV-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-3-5-6-8-22-13-16-26(30(33)29(22)32)21-11-9-20(10-12-21)23-14-15-25(27(31)17-23)24-18-34-28(7-4-2)35-19-24/h4,7,9-17,24,28H,3,5-6,8,18-19H2,1-2H3/b7-4+.

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

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 480.57 g/mol, XLogP of 8.20, 8 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-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67736639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).