2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol

C19H22ClN3O2 — CID 22644207

IUPAC2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
SMILESCCC(O)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H22ClN3O2/c1-5-17(24)11-8-13(19(2,3)4)18(25)16(9-11)23-21-14-7-6-12(20)10-15(14)22-23/h6-10,17,24-25H,5H2,1-4H3
InChIKeyHOLJIDKIEPYIEV-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.52
Rot. Bonds3

About 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol (PubChem CID 22644207) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
PubChem CID22644207
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
SMILESCCC(O)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H22ClN3O2/c1-5-17(24)11-8-13(19(2,3)4)18(25)16(9-11)23-21-14-7-6-12(20)10-15(14)22-23/h6-10,17,24-25H,5H2,1-4H3
InChIKeyHOLJIDKIEPYIEV-UHFFFAOYSA-N
XLogP4.52
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.52
H-Bond Donors ≤ 52
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-(1-hydroxypropyl)phenol?
The IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol (CID 22644207) is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol?
The canonical SMILES for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol is CCC(O)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-(1-hydroxypropyl)phenol?
The InChIKey is HOLJIDKIEPYIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-5-17(24)11-8-13(19(2,3)4)18(25)16(9-11)23-21-14-7-6-12(20)10-15(14)22-23/h6-10,17,24-25H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol?
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol has a molecular weight of 359.86 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 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-(1-hydroxypropyl)phenol is sourced from PubChem (CID 22644207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).