2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol

C28H40ClN3O2 — CID 67919485

IUPAC2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C28H40ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-34-24-17-19-27(28(33)22-24)32-30-25-18-16-23(29)21-26(25)31-32/h16-19,21-22,33H,2-15,20H2,1H3
InChIKeyTUEGKIMJPRKNOU-UHFFFAOYSA-N
MW486.10 g/mol
LogP8.64
Rot. Bonds17

About 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol

2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol (PubChem CID 67919485) has the molecular formula C28H40ClN3O2 and a molecular weight of 486.10 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol
PubChem CID67919485
Molecular FormulaC28H40ClN3O2
Molecular Weight486.10 g/mol
Exact Mass485.28
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol
SMILESCCCCCCCCCCCCCCCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C28H40ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-34-24-17-19-27(28(33)22-24)32-30-25-18-16-23(29)21-26(25)31-32/h16-19,21-22,33H,2-15,20H2,1H3
InChIKeyTUEGKIMJPRKNOU-UHFFFAOYSA-N
XLogP8.64
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol 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-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol (CID 67919485) is 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol is CCCCCCCCCCCCCCCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol?
The InChIKey is TUEGKIMJPRKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-34-24-17-19-27(28(33)22-24)32-30-25-18-16-23(29)21-26(25)31-32/h16-19,21-22,33H,2-15,20H2,1H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol?
2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol has a molecular weight of 486.10 g/mol, XLogP of 8.64, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)-5-hexadecoxyphenol is sourced from PubChem (CID 67919485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).