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

C29H27F5O2 — CID 58535465

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

5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane (PubChem CID 58535465) has the molecular formula C29H27F5O2 and a molecular weight of 502.52 g/mol. Its IUPAC name is 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane.

Molecular Properties

• Compound Name: 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
• PubChem CID: 58535465
• Molecular Formula: C29H27F5O2
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.19
• IUPAC Name: 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
• SMILES: C=Cc1ccc(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)cc1F
• InChI: InChI=1S/C29H27F5O2/c1-3-17-5-6-19(15-24(17)30)20-8-11-21(36-16-20)10-7-18-9-12-22(27(32)26(18)31)23-13-14-25(35-4-2)29(34)28(23)33/h3,5-6,9,12-15,20-21H,1,4,7-8,10-11,16H2,2H3
• InChIKey: QPDKUMCDWBHXNQ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane (CID 58535465) is 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane.

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

The canonical SMILES for 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane is C=Cc1ccc(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)cc1F.

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

The InChIKey is QPDKUMCDWBHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5O2/c1-3-17-5-6-19(15-24(17)30)20-8-11-21(36-16-20)10-7-18-9-12-22(27(32)26(18)31)23-13-14-25(35-4-2)29(34)28(23)33/h3,5-6,9,12-15,20-21H,1,4,7-8,10-11,16H2,2H3.

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

5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane has a molecular weight of 502.52 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethenyl-3-fluorophenyl)-2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane is sourced from PubChem (CID 58535465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).