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

C20H14ClN3O2 — CID 587341

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate
SMILESCc1ccc(OC(=O)c2ccccc2Cl)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14ClN3O2/c1-13-10-11-19(26-20(25)14-6-2-3-7-15(14)21)18(12-13)24-22-16-8-4-5-9-17(16)23-24/h2-12H,1H3
InChIKeyJBPQQXAYEHKMTO-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.60
Rot. Bonds3

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate (PubChem CID 587341) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate
PubChem CID587341
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate
SMILESCc1ccc(OC(=O)c2ccccc2Cl)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H14ClN3O2/c1-13-10-11-19(26-20(25)14-6-2-3-7-15(14)21)18(12-13)24-22-16-8-4-5-9-17(16)23-24/h2-12H,1H3
InChIKeyJBPQQXAYEHKMTO-UHFFFAOYSA-N
XLogP4.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.60
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] 2-chlorobenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate (CID 587341) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate is Cc1ccc(OC(=O)c2ccccc2Cl)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate?
The InChIKey is JBPQQXAYEHKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-13-10-11-19(26-20(25)14-6-2-3-7-15(14)21)18(12-13)24-22-16-8-4-5-9-17(16)23-24/h2-12H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chlorobenzoate has a molecular weight of 363.80 g/mol, XLogP of 4.60, 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] 2-chlorobenzoate is sourced from PubChem (CID 587341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).