1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene

C25H36F2O — CID 20621688

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

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 20621688) has the molecular formula C25H36F2O and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
• PubChem CID: 20621688
• Molecular Formula: C25H36F2O
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.27
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
• SMILES: CCC/C=C/C1CCC(C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C25H36F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h6-7,16-21H,3-5,8-15H2,1-2H3/b7-6+
• InChIKey: GPJIXWXOENQWGK-VOTSOKGWSA-N
• XLogP: 7.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	7.80
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-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 20621688) is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene is CCC/C=C/C1CCC(C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1.

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

The InChIKey is GPJIXWXOENQWGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H36F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h6-7,16-21H,3-5,8-15H2,1-2H3/b7-6+.

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

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 390.56 g/mol, XLogP of 7.80, 7 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)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 20621688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).