[4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate

C19H20BrN3O3 — CID 67606034

IUPAC[4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)cc1
InChIInChI=1S/C19H20BrN3O3/c1-12(24)25-13-5-7-14(8-6-13)26-16-10-9-15-18(17(16)20)21-22-23(15)11-19(2,3)4/h5-10H,11H2,1-4H3
InChIKeyYIJNAATXLBILGE-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.96
Rot. Bonds4

About [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate

[4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate (PubChem CID 67606034) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate
PubChem CID67606034
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name[4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)cc1
InChIInChI=1S/C19H20BrN3O3/c1-12(24)25-13-5-7-14(8-6-13)26-16-10-9-15-18(17(16)20)21-22-23(15)11-19(2,3)4/h5-10H,11H2,1-4H3
InChIKeyYIJNAATXLBILGE-UHFFFAOYSA-N
XLogP4.96
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate 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 [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate?
The IUPAC name of [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate (CID 67606034) is [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate.
What is the SMILES notation for [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate?
The canonical SMILES for [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate is CC(=O)Oc1ccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)cc1.
What is the InChIKey of [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate?
The InChIKey is YIJNAATXLBILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12(24)25-13-5-7-14(8-6-13)26-16-10-9-15-18(17(16)20)21-22-23(15)11-19(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate?
[4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate has a molecular weight of 418.29 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxyphenyl] acetate is sourced from PubChem (CID 67606034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).