3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid

C32H37N3O5 — CID 175558904

IUPAC3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)Oc2c(CCC(=O)O)cccc2C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C32H37N3O5/c1-31(2,3)22-11-9-10-21(15-16-27(36)37)30(22)40-28(38)17-14-20-18-23(32(4,5)6)29(39)26(19-20)35-33-24-12-7-8-13-25(24)34-35/h7-13,18-19,39H,14-17H2,1-6H3,(H,36,37)
InChIKeyCQIWLROUGPFWFZ-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.28
Rot. Bonds8

About 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid

3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid (PubChem CID 175558904) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
PubChem CID175558904
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCC(=O)Oc2c(CCC(=O)O)cccc2C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C32H37N3O5/c1-31(2,3)22-11-9-10-21(15-16-27(36)37)30(22)40-28(38)17-14-20-18-23(32(4,5)6)29(39)26(19-20)35-33-24-12-7-8-13-25(24)34-35/h7-13,18-19,39H,14-17H2,1-6H3,(H,36,37)
InChIKeyCQIWLROUGPFWFZ-UHFFFAOYSA-N
XLogP6.28
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
2-[methoxy(dimethyl)silyl]ethyl 3-[3-tert-butyl-4-hydroxy-5-(5-phenylbenzotriazol-2-yl)phenyl]propanoate;sulfur dioxide
CID 160628911
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
CID 159205793
[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 146606115
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid (CID 175558904) is 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid is CC(C)(C)c1cc(CCC(=O)Oc2c(CCC(=O)O)cccc2C(C)(C)C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid?
The InChIKey is CQIWLROUGPFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-31(2,3)22-11-9-10-21(15-16-27(36)37)30(22)40-28(38)17-14-20-18-23(32(4,5)6)29(39)26(19-20)35-33-24-12-7-8-13-25(24)34-35/h7-13,18-19,39H,14-17H2,1-6H3,(H,36,37).
What are the key properties of 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid?
3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid has a molecular weight of 543.66 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]-3-tert-butylphenyl]propanoic acid is sourced from PubChem (CID 175558904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).