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

C31H40F2O — CID 77417331

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

1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 77417331) has the molecular formula C31H40F2O and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
• PubChem CID: 77417331
• Molecular Formula: C31H40F2O
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.30
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
• SMILES: CCOc1ccc(C2CCC(C3CCC(C=CCCc4ccc(C)cc4)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C31H40F2O/c1-3-34-29-21-20-28(30(32)31(29)33)27-18-16-26(17-19-27)25-14-12-24(13-15-25)7-5-4-6-23-10-8-22(2)9-11-23/h5,7-11,20-21,24-27H,3-4,6,12-19H2,1-2H3
• InChIKey: QASGFHHOBGUDRY-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	8.94
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-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 77417331) is 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene is CCOc1ccc(C2CCC(C3CCC(C=CCCc4ccc(C)cc4)CC3)CC2)c(F)c1F.

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

The InChIKey is QASGFHHOBGUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O/c1-3-34-29-21-20-28(30(32)31(29)33)27-18-16-26(17-19-27)25-14-12-24(13-15-25)7-5-4-6-23-10-8-22(2)9-11-23/h5,7-11,20-21,24-27H,3-4,6,12-19H2,1-2H3.

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

1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 466.66 g/mol, XLogP of 8.94, 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-[4-(4-methylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 77417331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).