2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol

C24H32ClN3O3 — CID 88611705

IUPAC2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol
SMILESCCCCC(CC)COOCCCc1cc(C)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H32ClN3O3/c1-4-6-8-18(5-2)16-31-30-12-7-9-19-13-17(3)24(29)23(14-19)28-26-21-11-10-20(25)15-22(21)27-28/h10-11,13-15,18,29H,4-9,12,16H2,1-3H3
InChIKeyUZLDZKLDKHXQGR-UHFFFAOYSA-N
MW445.99 g/mol
LogP6.19
Rot. Bonds12

About 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol

2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol (PubChem CID 88611705) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol
PubChem CID88611705
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol
SMILESCCCCC(CC)COOCCCc1cc(C)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H32ClN3O3/c1-4-6-8-18(5-2)16-31-30-12-7-9-19-13-17(3)24(29)23(14-19)28-26-21-11-10-20(25)15-22(21)27-28/h10-11,13-15,18,29H,4-9,12,16H2,1-3H3
InChIKeyUZLDZKLDKHXQGR-UHFFFAOYSA-N
XLogP6.19
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol (CID 88611705) is 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol is CCCCC(CC)COOCCCc1cc(C)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol?
The InChIKey is UZLDZKLDKHXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-4-6-8-18(5-2)16-31-30-12-7-9-19-13-17(3)24(29)23(14-19)28-26-21-11-10-20(25)15-22(21)27-28/h10-11,13-15,18,29H,4-9,12,16H2,1-3H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol?
2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol has a molecular weight of 445.99 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol is sourced from PubChem (CID 88611705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).