[2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate

C21H17N3O3 — CID 1217265

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate
SMILESCc1ccc(OC(=O)COc2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H17N3O3/c1-15-11-12-20(27-21(25)14-26-16-7-3-2-4-8-16)19(13-15)24-22-17-9-5-6-10-18(17)23-24/h2-13H,14H2,1H3
InChIKeyVYFRUDKQXIKUQN-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.71
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate (PubChem CID 1217265) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate
PubChem CID1217265
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate
SMILESCc1ccc(OC(=O)COc2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H17N3O3/c1-15-11-12-20(27-21(25)14-26-16-7-3-2-4-8-16)19(13-15)24-22-17-9-5-6-10-18(17)23-24/h2-13H,14H2,1H3
InChIKeyVYFRUDKQXIKUQN-UHFFFAOYSA-N
XLogP3.71
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate 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 [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate (CID 1217265) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate is Cc1ccc(OC(=O)COc2ccccc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate?
The InChIKey is VYFRUDKQXIKUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-15-11-12-20(27-21(25)14-26-16-7-3-2-4-8-16)19(13-15)24-22-17-9-5-6-10-18(17)23-24/h2-13H,14H2,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate has a molecular weight of 359.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-phenoxyacetate is sourced from PubChem (CID 1217265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).