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

C34H52F2O2 — CID 154607209

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

5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane (PubChem CID 154607209) has the molecular formula C34H52F2O2 and a molecular weight of 530.78 g/mol. Its IUPAC name is 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane.

Molecular Properties

• Compound Name: 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
• PubChem CID: 154607209
• Molecular Formula: C34H52F2O2
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.39
• IUPAC Name: 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
• SMILES: C/C=C/CCC1CCC(C2CCC(C3CCC(CCc4ccc(OCCCC)c(F)c4F)CC3)CO2)CC1
• InChI: InChI=1S/C34H52F2O2/c1-3-5-7-8-25-11-16-28(17-12-25)31-21-20-30(24-38-31)27-14-9-26(10-15-27)13-18-29-19-22-32(34(36)33(29)35)37-23-6-4-2/h3,5,19,22,25-28,30-31H,4,6-18,20-21,23-24H2,1-2H3/b5-3+
• InChIKey: KQJBLSWPGDNEFU-HWKANZROSA-N
• XLogP: 9.84
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane?

The IUPAC name of 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane (CID 154607209) is 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane.

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

The canonical SMILES for 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(CCc4ccc(OCCCC)c(F)c4F)CC3)CO2)CC1.

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

The InChIKey is KQJBLSWPGDNEFU-HWKANZROSA-N. The full InChI is InChI=1S/C34H52F2O2/c1-3-5-7-8-25-11-16-28(17-12-25)31-21-20-30(24-38-31)27-14-9-26(10-15-27)13-18-29-19-22-32(34(36)33(29)35)37-23-6-4-2/h3,5,19,22,25-28,30-31H,4,6-18,20-21,23-24H2,1-2H3/b5-3+.

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

5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane has a molecular weight of 530.78 g/mol, XLogP of 9.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane is sourced from PubChem (CID 154607209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).