1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene

C25H33F3O — CID 118316610

About 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene (PubChem CID 118316610) has the molecular formula C25H33F3O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
• PubChem CID: 118316610
• Molecular Formula: C25H33F3O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
• SMILES: CCOc1ccc(C2=CCC(C3CCC(/C=C/CCCF)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C25H33F3O/c1-2-29-23-16-15-22(24(27)25(23)28)21-13-11-20(12-14-21)19-9-7-18(8-10-19)6-4-3-5-17-26/h4,6,13,15-16,18-20H,2-3,5,7-12,14,17H2,1H3/b6-4+
• InChIKey: VTHGYSPPZLDQDW-GQCTYLIASA-N
• XLogP: 7.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene (CID 118316610) is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene.

What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene is CCOc1ccc(C2=CCC(C3CCC(/C=C/CCCF)CC3)CC2)c(F)c1F.

What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

The InChIKey is VTHGYSPPZLDQDW-GQCTYLIASA-N. The full InChI is InChI=1S/C25H33F3O/c1-2-29-23-16-15-22(24(27)25(23)28)21-13-11-20(12-14-21)19-9-7-18(8-10-19)6-4-3-5-17-26/h4,6,13,15-16,18-20H,2-3,5,7-12,14,17H2,1H3/b6-4+.

What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene has a molecular weight of 406.53 g/mol, XLogP of 7.66, 8 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-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 118316610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).