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

C26H34F3N3O3Si — CID 162549073

IUPAC3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCC[Si](C)(C)C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C26H34F3N3O3Si/c1-25(2,3)19-14-17(8-11-23(33)35-12-7-13-36(4,5)6)15-22(24(19)34)32-30-20-10-9-18(26(27,28)29)16-21(20)31-32/h9-10,14-16,34H,7-8,11-13H2,1-6H3
InChIKeyZYJSHLPALQBSQM-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.65
Rot. Bonds8

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

3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate (PubChem CID 162549073) has the molecular formula C26H34F3N3O3Si and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Name3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
PubChem CID162549073
Molecular FormulaC26H34F3N3O3Si
Molecular Weight521.66 g/mol
Exact Mass521.23
IUPAC Name3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCC[Si](C)(C)C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C26H34F3N3O3Si/c1-25(2,3)19-14-17(8-11-23(33)35-12-7-13-36(4,5)6)15-22(24(19)34)32-30-20-10-9-18(26(27,28)29)16-21(20)31-32/h9-10,14-16,34H,7-8,11-13H2,1-6H3
InChIKeyZYJSHLPALQBSQM-UHFFFAOYSA-N
XLogP6.65
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-4-ethyl-4-methylheptan-3-one
CID 89159710
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
2-[methoxy(dimethyl)silyl]ethyl 3-[3-tert-butyl-4-hydroxy-5-(5-phenylbenzotriazol-2-yl)phenyl]propanoate;sulfur dioxide
CID 160628911
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-[3-(1,1-diphenylethyl)-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 18388472
2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propanoate
CID 22664367
octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
CID 175160926
4-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]propanoate
CID 89011294
2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 152531454
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]prop-2-enal
CID 141007728
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561

Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
The IUPAC name of 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate (CID 162549073) is 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate.
What is the SMILES notation for 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
The canonical SMILES for 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate is CC(C)(C)c1cc(CCC(=O)OCCC[Si](C)(C)C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
The InChIKey is ZYJSHLPALQBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3Si/c1-25(2,3)19-14-17(8-11-23(33)35-12-7-13-36(4,5)6)15-22(24(19)34)32-30-20-10-9-18(26(27,28)29)16-21(20)31-32/h9-10,14-16,34H,7-8,11-13H2,1-6H3.
What are the key properties of 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate?
3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate has a molecular weight of 521.66 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylpropyl 3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 162549073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).