tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate

C25H32ClN3O3 — CID 15475804

IUPACtert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)OC(C)(C)C)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C25H32ClN3O3/c1-23(2,3)15-25(7,8)16-9-12-21(31-22(30)32-24(4,5)6)20(13-16)29-27-18-11-10-17(26)14-19(18)28-29/h9-14H,15H2,1-8H3
InChIKeyIAHYKVOUUCAGTB-UHFFFAOYSA-N
MW458.00 g/mol
LogP7.10
Rot. Bonds4

About tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate

tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate (PubChem CID 15475804) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
PubChem CID15475804
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Nametert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)OC(C)(C)C)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C25H32ClN3O3/c1-23(2,3)15-25(7,8)16-9-12-21(31-22(30)32-24(4,5)6)20(13-16)29-27-18-11-10-17(26)14-19(18)28-29/h9-14H,15H2,1-8H3
InChIKeyIAHYKVOUUCAGTB-UHFFFAOYSA-N
XLogP7.10
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The IUPAC name of tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate (CID 15475804) is tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The canonical SMILES for tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)OC(C)(C)C)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The InChIKey is IAHYKVOUUCAGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-23(2,3)15-25(7,8)16-9-12-21(31-22(30)32-24(4,5)6)20(13-16)29-27-18-11-10-17(26)14-19(18)28-29/h9-14H,15H2,1-8H3.
What are the key properties of tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate has a molecular weight of 458.00 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate is sourced from PubChem (CID 15475804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).