2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene

C39H50F2O — CID 77417292

About 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene

2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene (PubChem CID 77417292) has the molecular formula C39H50F2O and a molecular weight of 572.82 g/mol. Its IUPAC name is 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
• PubChem CID: 77417292
• Molecular Formula: C39H50F2O
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.38
• IUPAC Name: 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
• SMILES: CCCCCCOc1ccc(-c2ccc(CCC=CC3CCC(c4ccc(CCCCC)cc4)CC3)cc2)c(F)c1F
• InChI: InChI=1S/C39H50F2O/c1-3-5-7-11-29-42-37-28-27-36(38(40)39(37)41)35-25-19-32(20-26-35)14-10-9-13-31-17-23-34(24-18-31)33-21-15-30(16-22-33)12-8-6-4-2/h9,13,15-16,19-22,25-28,31,34H,3-8,10-12,14,17-18,23-24,29H2,1-2H3
• InChIKey: WCZGYRAHPGNVMJ-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	11.79
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 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene?

The IUPAC name of 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene (CID 77417292) is 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene.

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

The canonical SMILES for 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene is CCCCCCOc1ccc(-c2ccc(CCC=CC3CCC(c4ccc(CCCCC)cc4)CC3)cc2)c(F)c1F.

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

The InChIKey is WCZGYRAHPGNVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F2O/c1-3-5-7-11-29-42-37-28-27-36(38(40)39(37)41)35-25-19-32(20-26-35)14-10-9-13-31-17-23-34(24-18-31)33-21-15-30(16-22-33)12-8-6-4-2/h9,13,15-16,19-22,25-28,31,34H,3-8,10-12,14,17-18,23-24,29H2,1-2H3.

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

2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene has a molecular weight of 572.82 g/mol, XLogP of 11.79, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene is sourced from PubChem (CID 77417292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).