[2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate

C20H13Cl2N3O2 — CID 1097529

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H13Cl2N3O2/c1-12-6-9-19(27-20(26)14-8-7-13(21)11-15(14)22)18(10-12)25-23-16-4-2-3-5-17(16)24-25/h2-11H,1H3
InChIKeyBHQYVUZKUYPKCY-UHFFFAOYSA-N
MW398.25 g/mol
LogP5.25
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate (PubChem CID 1097529) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate
PubChem CID1097529
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H13Cl2N3O2/c1-12-6-9-19(27-20(26)14-8-7-13(21)11-15(14)22)18(10-12)25-23-16-4-2-3-5-17(16)24-25/h2-11H,1H3
InChIKeyBHQYVUZKUYPKCY-UHFFFAOYSA-N
XLogP5.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.25
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] 2,4-dichlorobenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate (CID 1097529) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate is Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate?
The InChIKey is BHQYVUZKUYPKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c1-12-6-9-19(27-20(26)14-8-7-13(21)11-15(14)22)18(10-12)25-23-16-4-2-3-5-17(16)24-25/h2-11H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzoate has a molecular weight of 398.25 g/mol, XLogP of 5.25, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 1097529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).