1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one

C27H34F3N3O2 — CID 89159710

IUPAC1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
SMILESCCCC(C)(CC)C(=O)CCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34F3N3O2/c1-7-13-26(6,8-2)23(34)12-9-17-14-19(25(3,4)5)24(35)22(15-17)33-31-20-11-10-18(27(28,29)30)16-21(20)32-33/h10-11,14-16,35H,7-9,12-13H2,1-6H3
InChIKeyFRHKQPKTEZKLMD-UHFFFAOYSA-N
MW489.58 g/mol
LogP7.16
Rot. Bonds8

About 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one

1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one (PubChem CID 89159710) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one.

Molecular Properties

Compound Name1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
PubChem CID89159710
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC Name1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
SMILESCCCC(C)(CC)C(=O)CCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34F3N3O2/c1-7-13-26(6,8-2)23(34)12-9-17-14-19(25(3,4)5)24(35)22(15-17)33-31-20-11-10-18(27(28,29)30)16-21(20)32-33/h10-11,14-16,35H,7-9,12-13H2,1-6H3
InChIKeyFRHKQPKTEZKLMD-UHFFFAOYSA-N
XLogP7.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
CID 162549073
2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 152531454
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
4-(3-hydroxypropyl)-2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;methyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate;methyl 3-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]propanoate
CID 158831969
3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
CID 141007728
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-4,4-dimethylhexan-3-one
CID 142257079
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 87732350
[3-[3-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 18388472
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
CID 157381776

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one?
The IUPAC name of 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one (CID 89159710) is 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one.
What is the SMILES notation for 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one?
The canonical SMILES for 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one is CCCC(C)(CC)C(=O)CCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one?
The InChIKey is FRHKQPKTEZKLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-7-13-26(6,8-2)23(34)12-9-17-14-19(25(3,4)5)24(35)22(15-17)33-31-20-11-10-18(27(28,29)30)16-21(20)32-33/h10-11,14-16,35H,7-9,12-13H2,1-6H3.
What are the key properties of 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one?
1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one has a molecular weight of 489.58 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one is sourced from PubChem (CID 89159710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).