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

C20H15N3O2 — CID 765178

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] benzoate
SMILESCc1ccc(OC(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H15N3O2/c1-14-11-12-19(25-20(24)15-7-3-2-4-8-15)18(13-14)23-21-16-9-5-6-10-17(16)22-23/h2-13H,1H3
InChIKeyWWTJDMIKDWPHID-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.95
Rot. Bonds3

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

[2-(benzotriazol-2-yl)-4-methylphenyl] benzoate (PubChem CID 765178) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] benzoate
PubChem CID765178
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] benzoate
SMILESCc1ccc(OC(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H15N3O2/c1-14-11-12-19(25-20(24)15-7-3-2-4-8-15)18(13-14)23-21-16-9-5-6-10-17(16)22-23/h2-13H,1H3
InChIKeyWWTJDMIKDWPHID-UHFFFAOYSA-N
XLogP3.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate (CID 765178) is [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate is Cc1ccc(OC(=O)c2ccccc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate?
The InChIKey is WWTJDMIKDWPHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-14-11-12-19(25-20(24)15-7-3-2-4-8-15)18(13-14)23-21-16-9-5-6-10-17(16)22-23/h2-13H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] benzoate has a molecular weight of 329.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] benzoate is sourced from PubChem (CID 765178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).