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

C29H34F4O2 — CID 58535399

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

5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane (PubChem CID 58535399) has the molecular formula C29H34F4O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane.

Molecular Properties

• Compound Name: 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
• PubChem CID: 58535399
• Molecular Formula: C29H34F4O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
• SMILES: C=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)OC1
• InChI: InChI=1S/C29H34F4O2/c1-3-18-8-15-24(35-17-18)20-9-5-19(6-10-20)7-11-21-12-13-22(27(31)26(21)30)23-14-16-25(34-4-2)29(33)28(23)32/h3,12-14,16,18-20,24H,1,4-11,15,17H2,2H3
• InChIKey: GSVIZGHDGKMOAE-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	8.03
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 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane?

The IUPAC name of 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane (CID 58535399) is 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane.

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

The canonical SMILES for 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane is C=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)OC1.

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

The InChIKey is GSVIZGHDGKMOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4O2/c1-3-18-8-15-24(35-17-18)20-9-5-19(6-10-20)7-11-21-12-13-22(27(31)26(21)30)23-14-16-25(34-4-2)29(33)28(23)32/h3,12-14,16,18-20,24H,1,4-11,15,17H2,2H3.

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

5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane has a molecular weight of 490.58 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane is sourced from PubChem (CID 58535399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).