2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C28H30F3N3O2 — CID 22664378

IUPAC2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCOc1cccc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccc(C(F)(F)F)cc4n3)c2O)c1
InChIInChI=1S/C28H30F3N3O2/c1-26(2,3)16-27(4,5)19-13-21(17-8-7-9-20(12-17)36-6)25(35)24(15-19)34-32-22-11-10-18(28(29,30)31)14-23(22)33-34/h7-15,35H,16H2,1-6H3
InChIKeySICBWJOVAPJUIJ-UHFFFAOYSA-N
MW497.56 g/mol
LogP7.53
Rot. Bonds5

About 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 22664378) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID22664378
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCOc1cccc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccc(C(F)(F)F)cc4n3)c2O)c1
InChIInChI=1S/C28H30F3N3O2/c1-26(2,3)16-27(4,5)19-13-21(17-8-7-9-20(12-17)36-6)25(35)24(15-19)34-32-22-11-10-18(28(29,30)31)14-23(22)33-34/h7-15,35H,16H2,1-6H3
InChIKeySICBWJOVAPJUIJ-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-(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(2,2-dimethylpropyl)phenol
CID 14297369
Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1,3,3-tetramethylbutyl)-
CID 116809
2-(Benzotriazol-2-yl)-4-methyl-6-(2-methylbutan-2-yl)phenol
CID 13580827
2-(Benzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 13580833
2-(2'-Hydroxy-3'-tert-butyl-5'-methyphenyl)benzotriazole
CID 15567893

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 22664378) is 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is COc1cccc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccc(C(F)(F)F)cc4n3)c2O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is SICBWJOVAPJUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-26(2,3)16-27(4,5)19-13-21(17-8-7-9-20(12-17)36-6)25(35)24(15-19)34-32-22-11-10-18(28(29,30)31)14-23(22)33-34/h7-15,35H,16H2,1-6H3.
What are the key properties of 2-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3-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-(3-methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 22664378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).