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

C21H22F3N3O3 — CID 87732350

IUPAC3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
SMILESCc1c(O)c(C(C)(C)C)cc(CCC(=O)O)c1-n1nc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C21H22F3N3O3/c1-11-18(12(5-8-17(28)29)9-14(19(11)30)20(2,3)4)27-25-15-7-6-13(21(22,23)24)10-16(15)26-27/h6-7,9-10,30H,5,8H2,1-4H3,(H,28,29)
InChIKeyXPXCBWDNWAAODW-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.77
Rot. Bonds4

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

3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid (PubChem CID 87732350) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
PubChem CID87732350
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
SMILESCc1c(O)c(C(C)(C)C)cc(CCC(=O)O)c1-n1nc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C21H22F3N3O3/c1-11-18(12(5-8-17(28)29)9-14(19(11)30)20(2,3)4)27-25-15-7-6-13(21(22,23)24)10-16(15)26-27/h6-7,9-10,30H,5,8H2,1-4H3,(H,28,29)
InChIKeyXPXCBWDNWAAODW-UHFFFAOYSA-N
XLogP4.77
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 152531454
1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
CID 89159710
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
CID 141007728
3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
CID 162549073
3-[3-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-octylphenyl]propanoic acid
CID 146310811
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
CID 175558904
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
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
2-[4-tert-butyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-6-(2-phenylpropan-2-yl)phenol
CID 172805056
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-2-hydroxy-4-octylphenyl]propanoic acid
CID 150168161

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid (CID 87732350) is 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid is Cc1c(O)c(C(C)(C)C)cc(CCC(=O)O)c1-n1nc2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
The InChIKey is XPXCBWDNWAAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-11-18(12(5-8-17(28)29)9-14(19(11)30)20(2,3)4)27-25-15-7-6-13(21(22,23)24)10-16(15)26-27/h6-7,9-10,30H,5,8H2,1-4H3,(H,28,29).
What are the key properties of 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid?
3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-4-hydroxy-3-methyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 87732350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).