5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane

C36H54F2O2 — CID 58021312

About 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane

5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane (PubChem CID 58021312) has the molecular formula C36H54F2O2 and a molecular weight of 556.82 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
• PubChem CID: 58021312
• Molecular Formula: C36H54F2O2
• Molecular Weight: 556.82 g/mol
• Exact Mass: 556.41
• IUPAC Name: 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
• SMILES: C/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CC2)CO1
• InChI: InChI=1S/C36H54F2O2/c1-3-5-6-7-32-21-20-31(24-40-32)29-14-12-27(13-15-29)25-8-10-26(11-9-25)28-16-18-30(19-17-28)33-22-23-34(39-4-2)36(38)35(33)37/h3,5,22-23,25-32H,4,6-21,24H2,1-2H3/b5-3+
• InChIKey: YKOVQUNVSQJFLS-HWKANZROSA-N
• XLogP: 10.40
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.82
LogP ≤ 5	10.40
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-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?

The IUPAC name of 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane (CID 58021312) is 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane.

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

The canonical SMILES for 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CC2)CO1.

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

The InChIKey is YKOVQUNVSQJFLS-HWKANZROSA-N. The full InChI is InChI=1S/C36H54F2O2/c1-3-5-6-7-32-21-20-31(24-40-32)29-14-12-27(13-15-29)25-8-10-26(11-9-25)28-16-18-30(19-17-28)33-22-23-34(39-4-2)36(38)35(33)37/h3,5,22-23,25-32H,4,6-21,24H2,1-2H3/b5-3+.

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

5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane has a molecular weight of 556.82 g/mol, XLogP of 10.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 58021312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).