2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol

C17H18ClN3O2 — CID 20824830

IUPAC2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol
SMILESCOc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H18ClN3O2/c1-17(2,3)12-8-11(23-4)9-15(16(12)22)21-19-13-6-5-10(18)7-14(13)20-21/h5-9,22H,1-4H3
InChIKeyGHHPUZDFKRVNDH-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.09
Rot. Bonds2

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

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol (PubChem CID 20824830) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol
PubChem CID20824830
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol
SMILESCOc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H18ClN3O2/c1-17(2,3)12-8-11(23-4)9-15(16(12)22)21-19-13-6-5-10(18)7-14(13)20-21/h5-9,22H,1-4H3
InChIKeyGHHPUZDFKRVNDH-UHFFFAOYSA-N
XLogP4.09
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol?
The IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol (CID 20824830) is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol.
What is the SMILES notation for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol?
The canonical SMILES for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol is COc1cc(-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-methoxyphenol?
The InChIKey is GHHPUZDFKRVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-17(2,3)12-8-11(23-4)9-15(16(12)22)21-19-13-6-5-10(18)7-14(13)20-21/h5-9,22H,1-4H3.
What are the key properties of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol?
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol has a molecular weight of 331.80 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methoxyphenol is sourced from PubChem (CID 20824830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).