2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane

C37H56F2O2 — CID 58021203

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

2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane (PubChem CID 58021203) has the molecular formula C37H56F2O2 and a molecular weight of 570.85 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane.

Molecular Properties

• Compound Name: 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
• PubChem CID: 58021203
• Molecular Formula: C37H56F2O2
• Molecular Weight: 570.85 g/mol
• Exact Mass: 570.42
• IUPAC Name: 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
• SMILES: C/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCCC)c(F)c5F)CC4)OC3)CC2)CC1
• InChI: InChI=1S/C37H56F2O2/c1-3-5-6-7-26-8-10-27(11-9-26)28-12-14-29(15-13-28)32-20-22-34(41-25-32)31-18-16-30(17-19-31)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,21,23,26-32,34H,4,6-20,22,24-25H2,1-2H3/b5-3+
• InChIKey: HLBXHLVHRGJLET-HWKANZROSA-N
• XLogP: 10.79
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	10.79
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 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane?

The IUPAC name of 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane (CID 58021203) is 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane.

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

The canonical SMILES for 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCCC)c(F)c5F)CC4)OC3)CC2)CC1.

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

The InChIKey is HLBXHLVHRGJLET-HWKANZROSA-N. The full InChI is InChI=1S/C37H56F2O2/c1-3-5-6-7-26-8-10-27(11-9-26)28-12-14-29(15-13-28)32-20-22-34(41-25-32)31-18-16-30(17-19-31)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,21,23,26-32,34H,4,6-20,22,24-25H2,1-2H3/b5-3+.

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

2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane has a molecular weight of 570.85 g/mol, XLogP of 10.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane is sourced from PubChem (CID 58021203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).