2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid

C18H19N3O4 — CID 139724860

IUPAC2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)cc1OCC(=O)O
InChIInChI=1S/C18H19N3O4/c1-18(2,3)11-8-14(15(22)9-16(11)25-10-17(23)24)21-19-12-6-4-5-7-13(12)20-21/h4-9,22H,10H2,1-3H3,(H,23,24)
InChIKeyPLRXMAFWCHGXGN-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.89
Rot. Bonds4

About 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid

2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid (PubChem CID 139724860) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
PubChem CID139724860
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)cc1OCC(=O)O
InChIInChI=1S/C18H19N3O4/c1-18(2,3)11-8-14(15(22)9-16(11)25-10-17(23)24)21-19-12-6-4-5-7-13(12)20-21/h4-9,22H,10H2,1-3H3,(H,23,24)
InChIKeyPLRXMAFWCHGXGN-UHFFFAOYSA-N
XLogP2.89
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-(2-methylquinolin-4-yl)oxyacetic acid
CID 658584
[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
CID 57023113
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol
CID 102115443
2-(benzotriazol-2-yl)-4-chloro-5-(2-hydroxyethoxy)phenol
CID 54109708
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308
3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
CID 174424462
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
2-[2-[4-(benzotriazol-2-yl)-6-tert-butyl-3-hydroxy-2-(2-phenylpropan-2-yl)phenoxy]ethyl]isoindole-1,3-dione
CID 91237886

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid (CID 139724860) is 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid is CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)cc1OCC(=O)O.
What is the InChIKey of 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid?
The InChIKey is PLRXMAFWCHGXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2,3)11-8-14(15(22)9-16(11)25-10-17(23)24)21-19-12-6-4-5-7-13(12)20-21/h4-9,22H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid?
2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid has a molecular weight of 341.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid is sourced from PubChem (CID 139724860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).