1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one

C25H33N3O2 — CID 142257072

IUPAC1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
SMILESCC(C)C(C)CC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O2/c1-16(2)17(3)13-19(29)12-11-18-14-20(25(4,5)6)24(30)23(15-18)28-26-21-9-7-8-10-22(21)27-28/h7-10,14-17,30H,11-13H2,1-6H3
InChIKeyVXXWXSJGJNJFRG-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.61
Rot. Bonds7

About 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one

1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one (PubChem CID 142257072) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one.

Molecular Properties

Compound Name1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
PubChem CID142257072
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
SMILESCC(C)C(C)CC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O2/c1-16(2)17(3)13-19(29)12-11-18-14-20(25(4,5)6)24(30)23(15-18)28-26-21-9-7-8-10-22(21)27-28/h7-10,14-17,30H,11-13H2,1-6H3
InChIKeyVXXWXSJGJNJFRG-UHFFFAOYSA-N
XLogP5.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
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
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one
CID 142257079
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
CID 89159710

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one?
The IUPAC name of 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one (CID 142257072) is 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one.
What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one?
The canonical SMILES for 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one is CC(C)C(C)CC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one?
The InChIKey is VXXWXSJGJNJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-16(2)17(3)13-19(29)12-11-18-14-20(25(4,5)6)24(30)23(15-18)28-26-21-9-7-8-10-22(21)27-28/h7-10,14-17,30H,11-13H2,1-6H3.
What are the key properties of 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one?
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one has a molecular weight of 407.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one is sourced from PubChem (CID 142257072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).