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

C29H28F4O2 — CID 67735501

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

2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67735501) has the molecular formula C29H28F4O2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67735501
• Molecular Formula: C29H28F4O2
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C29H28F4O2/c1-3-5-6-7-18-16-34-29(35-17-18)24-15-14-23(27(32)28(24)33)21-10-8-20(9-11-21)22-13-12-19(4-2)25(30)26(22)31/h3,5,8-15,18,29H,4,6-7,16-17H2,1-2H3/b5-3+
• InChIKey: UORGZMPNARLPSA-HWKANZROSA-N
• XLogP: 8.16
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 67735501) is 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)OC1.

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

The InChIKey is UORGZMPNARLPSA-HWKANZROSA-N. The full InChI is InChI=1S/C29H28F4O2/c1-3-5-6-7-18-16-34-29(35-17-18)24-15-14-23(27(32)28(24)33)21-10-8-20(9-11-21)22-13-12-19(4-2)25(30)26(22)31/h3,5,8-15,18,29H,4,6-7,16-17H2,1-2H3/b5-3+.

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

2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 484.53 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67735501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).