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

C30H31F3O2 — CID 67734944

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

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67734944) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 67734944
• Molecular Formula: C30H31F3O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C30H31F3O2/c1-3-5-6-8-23-13-15-25(29(33)28(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)17-24)30-34-18-20(7-4-2)19-35-30/h4,7,9-17,20,30H,3,5-6,8,18-19H2,1-2H3/b7-4+
• InChIKey: GRLZGRVNMQAEKU-QPJJXVBHSA-N
• XLogP: 8.41
• 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	8.41
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 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 67734944) is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)OC1.

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

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

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

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 480.57 g/mol, XLogP of 8.41, 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-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67734944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).