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

C31H33F3O3 — CID 67734958

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

2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67734958) has the molecular formula C31H33F3O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 67734958
• Molecular Formula: C31H33F3O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1COC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C31H33F3O3/c1-3-5-6-7-17-35-28-16-15-25(29(33)30(28)34)23-11-9-22(10-12-23)24-13-14-26(27(32)18-24)31-36-19-21(8-4-2)20-37-31/h4,8-16,18,21,31H,3,5-7,17,19-20H2,1-2H3/b8-4+
• InChIKey: LSYVENFCAJOOPM-XBXARRHUSA-N
• XLogP: 8.63
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	8.63
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 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 67734958) is 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

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

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

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

The InChIKey is LSYVENFCAJOOPM-XBXARRHUSA-N. The full InChI is InChI=1S/C31H33F3O3/c1-3-5-6-7-17-35-28-16-15-25(29(33)30(28)34)23-11-9-22(10-12-23)24-13-14-26(27(32)18-24)31-36-19-21(8-4-2)20-37-31/h4,8-16,18,21,31H,3,5-7,17,19-20H2,1-2H3/b8-4+.

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

2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 510.60 g/mol, XLogP of 8.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67734958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).