[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate

C18H19N3O2 — CID 57023113

IUPAC[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
SMILESCC(=O)Oc1c(-n2nc3ccccc3n2)cccc1C(C)(C)C
InChIInChI=1S/C18H19N3O2/c1-12(22)23-17-13(18(2,3)4)8-7-11-16(17)21-19-14-9-5-6-10-15(14)20-21/h5-11H,1-4H3
InChIKeyCKCWTDKELXQOKD-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.64
Rot. Bonds2

About [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate

[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate (PubChem CID 57023113) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
PubChem CID57023113
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
SMILESCC(=O)Oc1c(-n2nc3ccccc3n2)cccc1C(C)(C)C
InChIInChI=1S/C18H19N3O2/c1-12(22)23-17-13(18(2,3)4)8-7-11-16(17)21-19-14-9-5-6-10-15(14)20-21/h5-11H,1-4H3
InChIKeyCKCWTDKELXQOKD-UHFFFAOYSA-N
XLogP3.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.64
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)-6-tert-butylphenyl] acetate?
The IUPAC name of [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate (CID 57023113) is [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate?
The canonical SMILES for [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate is CC(=O)Oc1c(-n2nc3ccccc3n2)cccc1C(C)(C)C.
What is the InChIKey of [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate?
The InChIKey is CKCWTDKELXQOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(22)23-17-13(18(2,3)4)8-7-11-16(17)21-19-14-9-5-6-10-15(14)20-21/h5-11H,1-4H3.
What are the key properties of [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate?
[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate has a molecular weight of 309.37 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate is sourced from PubChem (CID 57023113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).