[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate

C18H18ClN3O2 — CID 67843311

IUPAC[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)C)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C18H18ClN3O2/c1-11(23)24-17-8-5-12(18(2,3)4)9-16(17)22-20-14-7-6-13(19)10-15(14)21-22/h5-10H,1-4H3
InChIKeyZLSHZELJXHBUFD-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.30
Rot. Bonds2

About [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate

[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate (PubChem CID 67843311) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
PubChem CID67843311
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)(C)C)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C18H18ClN3O2/c1-11(23)24-17-8-5-12(18(2,3)4)9-16(17)22-20-14-7-6-13(19)10-15(14)21-22/h5-10H,1-4H3
InChIKeyZLSHZELJXHBUFD-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.30
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 [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate?
The IUPAC name of [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate (CID 67843311) is [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C(C)(C)C)cc1-n1nc2ccc(Cl)cc2n1.
What is the InChIKey of [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate?
The InChIKey is ZLSHZELJXHBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-11(23)24-17-8-5-12(18(2,3)4)9-16(17)22-20-14-7-6-13(19)10-15(14)21-22/h5-10H,1-4H3.
What are the key properties of [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate?
[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate has a molecular weight of 343.81 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate is sourced from PubChem (CID 67843311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).