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

C30H29F5O — CID 58535839

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

5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 58535839) has the molecular formula C30H29F5O and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
• PubChem CID: 58535839
• Molecular Formula: C30H29F5O
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.21
• IUPAC Name: 5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)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)c1
• InChI: InChI=1S/C30H29F5O/c1-3-5-22-12-10-21(17-36-22)23-14-15-25(30(35)28(23)33)24-13-11-20(27(32)29(24)34)9-8-19-7-6-18(4-2)16-26(19)31/h4,6-7,11,13-16,21-22H,2-3,5,8-10,12,17H2,1H3
• InChIKey: IGPRHLQKWWENHL-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	8.54
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-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane?

The IUPAC name of 5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane (CID 58535839) is 5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane.

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

The canonical SMILES for 5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)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)c1.

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

The InChIKey is IGPRHLQKWWENHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5O/c1-3-5-22-12-10-21(17-36-22)23-14-15-25(30(35)28(23)33)24-13-11-20(27(32)29(24)34)9-8-19-7-6-18(4-2)16-26(19)31/h4,6-7,11,13-16,21-22H,2-3,5,8-10,12,17H2,1H3.

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

5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 500.55 g/mol, XLogP of 8.54, 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-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 58535839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).