5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one

C21H25N3O6 — CID 146305658

IUPAC5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
SMILESCC(C)(C)c1cc(CCC(=O)C(O)C(O)(O)O)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N3O6/c1-20(2,3)13-10-12(8-9-17(25)19(27)21(28,29)30)11-16(18(13)26)24-22-14-6-4-5-7-15(14)23-24/h4-7,10-11,19,26-30H,8-9H2,1-3H3
InChIKeyBGJQWCWNNVEBNW-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.92
Rot. Bonds6

About 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one

5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one (PubChem CID 146305658) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one.

Molecular Properties

Compound Name5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
PubChem CID146305658
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
SMILESCC(C)(C)c1cc(CCC(=O)C(O)C(O)(O)O)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N3O6/c1-20(2,3)13-10-12(8-9-17(25)19(27)21(28,29)30)11-16(18(13)26)24-22-14-6-4-5-7-15(14)23-24/h4-7,10-11,19,26-30H,8-9H2,1-3H3
InChIKeyBGJQWCWNNVEBNW-UHFFFAOYSA-N
XLogP0.92
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 146606115
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
CID 175558904
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one
CID 142257079
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
CID 159205793
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one?
The IUPAC name of 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one (CID 146305658) is 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one.
What is the SMILES notation for 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one?
The canonical SMILES for 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one is CC(C)(C)c1cc(CCC(=O)C(O)C(O)(O)O)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one?
The InChIKey is BGJQWCWNNVEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-20(2,3)13-10-12(8-9-17(25)19(27)21(28,29)30)11-16(18(13)26)24-22-14-6-4-5-7-15(14)23-24/h4-7,10-11,19,26-30H,8-9H2,1-3H3.
What are the key properties of 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one?
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one has a molecular weight of 415.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one is sourced from PubChem (CID 146305658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).