2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol

C27H38ClN3O — CID 87587889

IUPAC2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol
SMILESCCCC(CCC)CCCCc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1C(C)(C)C
InChIInChI=1S/C27H38ClN3O/c1-6-10-19(11-7-2)12-8-9-13-20-14-17-24(26(32)25(20)27(3,4)5)31-29-22-16-15-21(28)18-23(22)30-31/h14-19,32H,6-13H2,1-5H3
InChIKeyOTLCYBLVDBONPO-UHFFFAOYSA-N
MW456.07 g/mol
LogP8.01
Rot. Bonds10

About 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol (PubChem CID 87587889) has the molecular formula C27H38ClN3O and a molecular weight of 456.07 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol
PubChem CID87587889
Molecular FormulaC27H38ClN3O
Molecular Weight456.07 g/mol
Exact Mass455.27
IUPAC Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol
SMILESCCCC(CCC)CCCCc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1C(C)(C)C
InChIInChI=1S/C27H38ClN3O/c1-6-10-19(11-7-2)12-8-9-13-20-14-17-24(26(32)25(20)27(3,4)5)31-29-22-16-15-21(28)18-23(22)30-31/h14-19,32H,6-13H2,1-5H3
InChIKeyOTLCYBLVDBONPO-UHFFFAOYSA-N
XLogP8.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.07
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol?
The IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol (CID 87587889) is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol?
The canonical SMILES for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol is CCCC(CCC)CCCCc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol?
The InChIKey is OTLCYBLVDBONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O/c1-6-10-19(11-7-2)12-8-9-13-20-14-17-24(26(32)25(20)27(3,4)5)31-29-22-16-15-21(28)18-23(22)30-31/h14-19,32H,6-13H2,1-5H3.
What are the key properties of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol?
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol has a molecular weight of 456.07 g/mol, XLogP of 8.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol is sourced from PubChem (CID 87587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).