2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole

C22H26ClN3O — CID 145376282

IUPAC2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole
SMILESCC(C)=CCOc1c(-n2nc3ccc(Cl)cc3n2)cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H26ClN3O/c1-14(2)9-10-27-21-17(22(4,5)6)11-15(3)12-20(21)26-24-18-8-7-16(23)13-19(18)25-26/h7-9,11-13H,10H2,1-6H3
InChIKeyMDKAPGGTHCVCPD-UHFFFAOYSA-N
MW383.92 g/mol
LogP6.02
Rot. Bonds4

About 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole

2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole (PubChem CID 145376282) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole
PubChem CID145376282
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole
SMILESCC(C)=CCOc1c(-n2nc3ccc(Cl)cc3n2)cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H26ClN3O/c1-14(2)9-10-27-21-17(22(4,5)6)11-15(3)12-20(21)26-24-18-8-7-16(23)13-19(18)25-26/h7-9,11-13H,10H2,1-6H3
InChIKeyMDKAPGGTHCVCPD-UHFFFAOYSA-N
XLogP6.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole
CID 11210958
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087
2-[3-tert-butyl-5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
CID 126655960
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate
CID 57155541
2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
2,3-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 19611890
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
CID 21290131
2-(5-tert-butyl-2-methoxy-3-prop-1-en-2-ylphenyl)-5-chlorobenzotriazole
CID 89044965
2-tert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 57193432
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole?
The IUPAC name of 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole (CID 145376282) is 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole.
What is the SMILES notation for 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole?
The canonical SMILES for 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole is CC(C)=CCOc1c(-n2nc3ccc(Cl)cc3n2)cc(C)cc1C(C)(C)C.
What is the InChIKey of 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole?
The InChIKey is MDKAPGGTHCVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14(2)9-10-27-21-17(22(4,5)6)11-15(3)12-20(21)26-24-18-8-7-16(23)13-19(18)25-26/h7-9,11-13H,10H2,1-6H3.
What are the key properties of 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole?
2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole has a molecular weight of 383.92 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-methyl-2-(3-methylbut-2-enoxy)phenyl]-5-chlorobenzotriazole is sourced from PubChem (CID 145376282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).