octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate

C27H37N3O3 — CID 21026906

IUPACoctyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C27H37N3O3/c1-5-6-7-8-9-12-17-33-25(31)16-15-20-18-21(27(2,3)4)19-24(26(20)32)30-28-22-13-10-11-14-23(22)29-30/h10-11,13-14,18-19,32H,5-9,12,15-17H2,1-4H3
InChIKeyMPXUNGVQBYSXAB-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.26
Rot. Bonds11

About octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate

octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate (PubChem CID 21026906) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameoctyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
PubChem CID21026906
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nameoctyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C27H37N3O3/c1-5-6-7-8-9-12-17-33-25(31)16-15-20-18-21(27(2,3)4)19-24(26(20)32)30-28-22-13-10-11-14-23(22)29-30/h10-11,13-14,18-19,32H,5-9,12,15-17H2,1-4H3
InChIKeyMPXUNGVQBYSXAB-UHFFFAOYSA-N
XLogP6.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
octyl 3-[2-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 141137554
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
CID 14298379
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
octyl 3-[3-tert-butyl-4-hydroxy-5-(triazol-2-yl)phenyl]propanoate
CID 175160926
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826

Frequently Asked Questions

What is the IUPAC name of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate?
The IUPAC name of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate (CID 21026906) is octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate.
What is the SMILES notation for octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate?
The canonical SMILES for octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate is CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate?
The InChIKey is MPXUNGVQBYSXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-5-6-7-8-9-12-17-33-25(31)16-15-20-18-21(27(2,3)4)19-24(26(20)32)30-28-22-13-10-11-14-23(22)29-30/h10-11,13-14,18-19,32H,5-9,12,15-17H2,1-4H3.
What are the key properties of octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate?
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate has a molecular weight of 451.61 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate is sourced from PubChem (CID 21026906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).