2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid

C20H20F3N3O3 — CID 152531454

IUPAC2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H20F3N3O3/c1-10(18(28)29)11-7-13(19(2,3)4)17(27)16(8-11)26-24-14-6-5-12(20(21,22)23)9-15(14)25-26/h5-10,27H,1-4H3,(H,28,29)
InChIKeyYJPSGLYMJXGWFU-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.63
Rot. Bonds3

About 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid

2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid (PubChem CID 152531454) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
PubChem CID152531454
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H20F3N3O3/c1-10(18(28)29)11-7-13(19(2,3)4)17(27)16(8-11)26-24-14-6-5-12(20(21,22)23)9-15(14)25-26/h5-10,27H,1-4H3,(H,28,29)
InChIKeyYJPSGLYMJXGWFU-UHFFFAOYSA-N
XLogP4.63
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
CID 141007728
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
CID 89159710
3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 87732350
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 12010655
3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
CID 162549073
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
CID 88753536
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207
2-[4-tert-butyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-6-(2-phenylpropan-2-yl)phenol
CID 172805056

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid (CID 152531454) is 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid is CC(C(=O)O)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
The InChIKey is YJPSGLYMJXGWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-10(18(28)29)11-7-13(19(2,3)4)17(27)16(8-11)26-24-14-6-5-12(20(21,22)23)9-15(14)25-26/h5-10,27H,1-4H3,(H,28,29).
What are the key properties of 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 152531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).