2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol

C21H26ClN3O — CID 20576424

IUPAC2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H26ClN3O/c1-7-21(5,6)13-10-15(20(2,3)4)19(26)18(11-13)25-23-16-9-8-14(22)12-17(16)24-25/h8-12,26H,7H2,1-6H3
InChIKeyYYOHJUBLUFJIGX-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.76
Rot. Bonds3

About 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol (PubChem CID 20576424) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
PubChem CID20576424
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H26ClN3O/c1-7-21(5,6)13-10-15(20(2,3)4)19(26)18(11-13)25-23-16-9-8-14(22)12-17(16)24-25/h8-12,26H,7H2,1-6H3
InChIKeyYYOHJUBLUFJIGX-UHFFFAOYSA-N
XLogP5.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol (CID 20576424) is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol?
The InChIKey is YYOHJUBLUFJIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-7-21(5,6)13-10-15(20(2,3)4)19(26)18(11-13)25-23-16-9-8-14(22)12-17(16)24-25/h8-12,26H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol?
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol has a molecular weight of 371.91 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 20576424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).