2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C28H30F3N3O2 — CID 22664386

IUPAC2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCOc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C28H30F3N3O2/c1-26(2,3)16-27(4,5)18-13-20(19-9-7-8-10-24(19)36-6)25(35)23(15-18)34-32-21-12-11-17(28(29,30)31)14-22(21)33-34/h7-15,35H,16H2,1-6H3
InChIKeyFQYDZDBKDWLJED-UHFFFAOYSA-N
MW497.56 g/mol
LogP7.53
Rot. Bonds5

About 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 22664386) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID22664386
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCOc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C28H30F3N3O2/c1-26(2,3)16-27(4,5)18-13-20(19-9-7-8-10-24(19)36-6)25(35)23(15-18)34-32-21-12-11-17(28(29,30)31)14-22(21)33-34/h7-15,35H,16H2,1-6H3
InChIKeyFQYDZDBKDWLJED-UHFFFAOYSA-N
XLogP7.53
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Octrizole
CID 62485
UV-328
CID 33263
2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol
CID 112412
2-(2'-Hydroxy-3'5-di-tert-butylphenyl) benzotriazole
CID 77455
4-tert-Butyl-6-sec-butyl-2-(2H-benzotriazol-2-yl)phenol
CID 118327
2-(2H-Benzotriazol-2-yl)-6-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)phenol
CID 9803353
Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1-dimethylethyl)-
CID 76605
2-(2-Hydroxy-3-dodecyl-5-methylphenyl)benzotriazole
CID 86375
Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-6-[5-(trifluoromethyl)-2H-benzotriazol-2-yl]-
CID 9914271
2-(2H-Benzotriazol-2-yl)-4,6-bis(tert-pentyl)phenol N-oxide
CID 11143110
2-(2H-Benzotriazol-2-yl)-4,6-bis(2,2-dimethylpropyl)phenol
CID 14297369
2,4-Di-tert-butyl-6-(1-oxo-2H-1lambda~5~,2,3-benzotriazol-2-yl)phenol
CID 341386

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 22664386) is 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is COc1ccccc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is FQYDZDBKDWLJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-26(2,3)16-27(4,5)18-13-20(19-9-7-8-10-24(19)36-6)25(35)23(15-18)34-32-21-12-11-17(28(29,30)31)14-22(21)33-34/h7-15,35H,16H2,1-6H3.
What are the key properties of 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 497.56 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 22664386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).