2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol

C22H28ClN3O2 — CID 67294257

IUPAC2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol
SMILESCCCCC(CC)COCc1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C22H28ClN3O2/c1-4-6-7-16(5-2)13-28-14-17-10-15(3)11-21(22(17)27)26-24-19-9-8-18(23)12-20(19)25-26/h8-12,16,27H,4-7,13-14H2,1-3H3
InChIKeyASTRJNABUITNAB-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.82
Rot. Bonds9

About 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol

2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol (PubChem CID 67294257) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol
PubChem CID67294257
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol
SMILESCCCCC(CC)COCc1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C22H28ClN3O2/c1-4-6-7-16(5-2)13-28-14-17-10-15(3)11-21(22(17)27)26-24-19-9-8-18(23)12-20(19)25-26/h8-12,16,27H,4-7,13-14H2,1-3H3
InChIKeyASTRJNABUITNAB-UHFFFAOYSA-N
XLogP5.82
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
2-(5-chlorobenzotriazol-2-yl)-4-[3-(2-ethylhexylperoxy)propyl]-6-methylphenol
CID 88611705
2-ethylhexyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 134227279
2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol
CID 160809690
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
CID 157381776
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol
CID 87587889
1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3724637
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol (CID 67294257) is 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol is CCCCC(CC)COCc1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol?
The InChIKey is ASTRJNABUITNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-6-7-16(5-2)13-28-14-17-10-15(3)11-21(22(17)27)26-24-19-9-8-18(23)12-20(19)25-26/h8-12,16,27H,4-7,13-14H2,1-3H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol?
2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol has a molecular weight of 401.94 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)-6-(2-ethylhexoxymethyl)-4-methylphenol is sourced from PubChem (CID 67294257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).