5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane

C29H28F4O3 — CID 67737133

About 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane

5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67737133) has the molecular formula C29H28F4O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• PubChem CID: 67737133
• Molecular Formula: C29H28F4O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
• SMILES: C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C29H28F4O3/c1-3-5-15-34-24-14-13-22(28(32)29(24)33)19-9-7-18(8-10-19)21-11-12-23(27(31)26(21)30)20-16-35-25(6-4-2)36-17-20/h4,6-14,20,25H,3,5,15-17H2,1-2H3/b6-4+
• InChIKey: CFUCZHPJNXAKOL-GQCTYLIASA-N
• XLogP: 7.79
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	7.79
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-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?

The IUPAC name of 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 67737133) is 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

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

The InChIKey is CFUCZHPJNXAKOL-GQCTYLIASA-N. The full InChI is InChI=1S/C29H28F4O3/c1-3-5-15-34-24-14-13-22(28(32)29(24)33)19-9-7-18(8-10-19)21-11-12-23(27(31)26(21)30)20-16-35-25(6-4-2)36-17-20/h4,6-14,20,25H,3,5,15-17H2,1-2H3/b6-4+.

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

5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 500.53 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67737133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).