4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate

C25H26F4O4 — CID 175202278

About 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate

4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate (PubChem CID 175202278) has the molecular formula C25H26F4O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate.

Molecular Properties

• Compound Name: 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate
• PubChem CID: 175202278
• Molecular Formula: C25H26F4O4
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.18
• IUPAC Name: 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate
• SMILES: CC(C)=CCc1ccc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)OOCCCCF)c1O
• InChI: InChI=1S/C25H26F4O4/c1-17(2)5-9-20-12-11-19(10-6-18-7-13-21(14-8-18)25(27,28)29)22(23(20)30)24(31)33-32-16-4-3-15-26/h5-8,10-14,30H,3-4,9,15-16H2,1-2H3
• InChIKey: LQGPLKNIPFDAEV-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate?

The IUPAC name of 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate (CID 175202278) is 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate.

What is the SMILES notation for 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate?

The canonical SMILES for 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate is CC(C)=CCc1ccc(C=Cc2ccc(C(F)(F)F)cc2)c(C(=O)OOCCCCF)c1O.

What is the InChIKey of 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate?

The InChIKey is LQGPLKNIPFDAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4O4/c1-17(2)5-9-20-12-11-19(10-6-18-7-13-21(14-8-18)25(27,28)29)22(23(20)30)24(31)33-32-16-4-3-15-26/h5-8,10-14,30H,3-4,9,15-16H2,1-2H3.

What are the key properties of 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate?

4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate has a molecular weight of 466.47 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluorobutyl 2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzenecarboperoxoate is sourced from PubChem (CID 175202278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).