hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

C25H33N3O3 — CID 3086183

IUPAChexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O3/c1-5-6-7-10-15-31-23(29)14-13-18-16-19(25(2,3)4)24(30)22(17-18)28-26-20-11-8-9-12-21(20)27-28/h8-9,11-12,16-17,30H,5-7,10,13-15H2,1-4H3
InChIKeyLUZAAKNZQSYDKP-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.48
Rot. Bonds9

About hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 3086183) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namehexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
PubChem CID3086183
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namehexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O3/c1-5-6-7-10-15-31-23(29)14-13-18-16-19(25(2,3)4)24(30)22(17-18)28-26-20-11-8-9-12-21(20)27-28/h8-9,11-12,16-17,30H,5-7,10,13-15H2,1-4H3
InChIKeyLUZAAKNZQSYDKP-UHFFFAOYSA-N
XLogP5.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The IUPAC name of hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 3086183) is hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.
What is the SMILES notation for hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The canonical SMILES for hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is CCCCCCOC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The InChIKey is LUZAAKNZQSYDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-6-7-10-15-31-23(29)14-13-18-16-19(25(2,3)4)24(30)22(17-18)28-26-20-11-8-9-12-21(20)27-28/h8-9,11-12,16-17,30H,5-7,10,13-15H2,1-4H3.
What are the key properties of hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 423.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 3086183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).