5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane

C30H28F6O — CID 58535303

About 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane

5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 58535303) has the molecular formula C30H28F6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
• PubChem CID: 58535303
• Molecular Formula: C30H28F6O
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.20
• IUPAC Name: 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
• SMILES: C=Cc1ccc(CCc2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C30H28F6O/c1-3-5-21-12-10-20(16-37-21)22-14-15-24(30(36)28(22)34)23-13-11-19(27(33)29(23)35)9-8-18-7-6-17(4-2)25(31)26(18)32/h4,6-7,11,13-15,20-21H,2-3,5,8-10,12,16H2,1H3
• InChIKey: WATPRRCFDJTSSC-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane?

The IUPAC name of 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane (CID 58535303) is 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane.

What is the SMILES notation for 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane?

The canonical SMILES for 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane is C=Cc1ccc(CCc2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)c(F)c1F.

What is the InChIKey of 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane?

The InChIKey is WATPRRCFDJTSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6O/c1-3-5-21-12-10-20(16-37-21)22-14-15-24(30(36)28(22)34)23-13-11-19(27(33)29(23)35)9-8-18-7-6-17(4-2)25(31)26(18)32/h4,6-7,11,13-15,20-21H,2-3,5,8-10,12,16H2,1H3.

What are the key properties of 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane?

5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 518.54 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 58535303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).