5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane

C31H32F4O3 — CID 88998416

About 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane

5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane (PubChem CID 88998416) has the molecular formula C31H32F4O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane
• PubChem CID: 88998416
• Molecular Formula: C31H32F4O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane
• SMILES: CCCCCCCC1OCC(c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C31H32F4O3/c1-2-3-4-5-6-7-27-37-16-21(17-38-27)24-13-12-22(28(32)30(24)34)19-8-10-20(11-9-19)23-14-15-25(26-18-36-26)31(35)29(23)33/h8-15,21,26-27H,2-7,16-18H2,1H3
• InChIKey: UPOPIQPFHDUOTB-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 30.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	8.47
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane (CID 88998416) is 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane.

What is the SMILES notation for 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane?

The canonical SMILES for 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane is CCCCCCCC1OCC(c2ccc(-c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CO1.

What is the InChIKey of 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane?

The InChIKey is UPOPIQPFHDUOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O3/c1-2-3-4-5-6-7-27-37-16-21(17-38-27)24-13-12-22(28(32)30(24)34)19-8-10-20(11-9-19)23-14-15-25(26-18-36-26)31(35)29(23)33/h8-15,21,26-27H,2-7,16-18H2,1H3.

What are the key properties of 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane?

5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane has a molecular weight of 528.59 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane is sourced from PubChem (CID 88998416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).