2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one

C23H29N3O2 — CID 160836131

IUPAC2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
SMILESC=C(C)C(C)=O.Cc1cc(-n2nc3ccc(C)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21N3O.C5H8O/c1-11-6-7-14-15(9-11)20-21(19-14)16-10-12(2)8-13(17(16)22)18(3,4)5;1-4(2)5(3)6/h6-10,22H,1-5H3;1H2,2-3H3
InChIKeySHKWTKCHZGHINJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.19
Rot. Bonds2

About 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one

2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one (PubChem CID 160836131) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
PubChem CID160836131
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
SMILESC=C(C)C(C)=O.Cc1cc(-n2nc3ccc(C)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21N3O.C5H8O/c1-11-6-7-14-15(9-11)20-21(19-14)16-10-12(2)8-13(17(16)22)18(3,4)5;1-4(2)5(3)6/h6-10,22H,1-5H3;1H2,2-3H3
InChIKeySHKWTKCHZGHINJ-UHFFFAOYSA-N
XLogP5.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274284
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
CID 140801651
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one?
The IUPAC name of 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one (CID 160836131) is 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one?
The canonical SMILES for 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one is C=C(C)C(C)=O.Cc1cc(-n2nc3ccc(C)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one?
The InChIKey is SHKWTKCHZGHINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.C5H8O/c1-11-6-7-14-15(9-11)20-21(19-14)16-10-12(2)8-13(17(16)22)18(3,4)5;1-4(2)5(3)6/h6-10,22H,1-5H3;1H2,2-3H3.
What are the key properties of 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one?
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one has a molecular weight of 379.50 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one is sourced from PubChem (CID 160836131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).