1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene

C33H44F2O — CID 77455324

About 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 77455324) has the molecular formula C33H44F2O and a molecular weight of 494.71 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
• PubChem CID: 77455324
• Molecular Formula: C33H44F2O
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.34
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
• SMILES: CCCc1ccc(CCC=CC2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)cc1
• InChI: InChI=1S/C33H44F2O/c1-3-7-24-10-12-25(13-11-24)8-5-6-9-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-23-31(36-4-2)33(35)32(30)34/h6,9-13,22-23,26-29H,3-5,7-8,14-21H2,1-2H3
• InChIKey: BGYHXBVLAKVTLD-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 77455324) is 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene.

What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene is CCCc1ccc(CCC=CC2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)cc1.

What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The InChIKey is BGYHXBVLAKVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2O/c1-3-7-24-10-12-25(13-11-24)8-5-6-9-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-23-31(36-4-2)33(35)32(30)34/h6,9-13,22-23,26-29H,3-5,7-8,14-21H2,1-2H3.

What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 494.71 g/mol, XLogP of 9.59, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 77455324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).