[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate

C28H38ClN3O2 — CID 21290131

IUPAC[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1c(-n2nc3ccc(Cl)cc3n2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H38ClN3O2/c1-8-9-10-11-12-13-25(33)34-26-21(28(5,6)7)16-19(27(2,3)4)17-24(26)32-30-22-15-14-20(29)18-23(22)31-32/h14-18H,8-13H2,1-7H3
InChIKeyTZOSXHJNUHRSQD-UHFFFAOYSA-N
MW484.08 g/mol
LogP7.93
Rot. Bonds8

About [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate

[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate (PubChem CID 21290131) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
PubChem CID21290131
Molecular FormulaC28H38ClN3O2
Molecular Weight484.08 g/mol
Exact Mass483.27
IUPAC Name[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1c(-n2nc3ccc(Cl)cc3n2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H38ClN3O2/c1-8-9-10-11-12-13-25(33)34-26-21(28(5,6)7)16-19(27(2,3)4)17-24(26)32-30-22-15-14-20(29)18-23(22)31-32/h14-18H,8-13H2,1-7H3
InChIKeyTZOSXHJNUHRSQD-UHFFFAOYSA-N
XLogP7.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.08
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate?
The IUPAC name of [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate (CID 21290131) is [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate.
What is the SMILES notation for [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate?
The canonical SMILES for [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate is CCCCCCCC(=O)Oc1c(-n2nc3ccc(Cl)cc3n2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate?
The InChIKey is TZOSXHJNUHRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2/c1-8-9-10-11-12-13-25(33)34-26-21(28(5,6)7)16-19(27(2,3)4)17-24(26)32-30-22-15-14-20(29)18-23(22)31-32/h14-18H,8-13H2,1-7H3.
What are the key properties of [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate?
[2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate has a molecular weight of 484.08 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] octanoate is sourced from PubChem (CID 21290131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).