[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate

C19H20ClN3O2 — CID 57155541

IUPAC[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1c(-n2nc3ccc(Cl)cc3n2)cccc1C(C)(C)C
InChIInChI=1S/C19H20ClN3O2/c1-5-17(24)25-18-13(19(2,3)4)7-6-8-16(18)23-21-14-10-9-12(20)11-15(14)22-23/h6-11H,5H2,1-4H3
InChIKeyXAVINCSFFHGKLM-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.69
Rot. Bonds3

About [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate

[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate (PubChem CID 57155541) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate.

Molecular Properties

Compound Name[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate
PubChem CID57155541
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1c(-n2nc3ccc(Cl)cc3n2)cccc1C(C)(C)C
InChIInChI=1S/C19H20ClN3O2/c1-5-17(24)25-18-13(19(2,3)4)7-6-8-16(18)23-21-14-10-9-12(20)11-15(14)22-23/h6-11H,5H2,1-4H3
InChIKeyXAVINCSFFHGKLM-UHFFFAOYSA-N
XLogP4.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.69
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-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate?
The IUPAC name of [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate (CID 57155541) is [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate.
What is the SMILES notation for [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate?
The canonical SMILES for [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate is CCC(=O)Oc1c(-n2nc3ccc(Cl)cc3n2)cccc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate?
The InChIKey is XAVINCSFFHGKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-5-17(24)25-18-13(19(2,3)4)7-6-8-16(18)23-21-14-10-9-12(20)11-15(14)22-23/h6-11H,5H2,1-4H3.
What are the key properties of [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate?
[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate has a molecular weight of 357.84 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate is sourced from PubChem (CID 57155541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).