2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol

C30H44ClN3O2 — CID 70892523

IUPAC2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C30H44ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-26-19-21-29(30(35)24-26)34-32-27-20-18-25(31)23-28(27)33-34/h18-21,23-24,35H,2-17,22H2,1H3
InChIKeyQYHACGDOZQMXJK-UHFFFAOYSA-N
MW514.15 g/mol
LogP9.42
Rot. Bonds19

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

2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol (PubChem CID 70892523) has the molecular formula C30H44ClN3O2 and a molecular weight of 514.15 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol
PubChem CID70892523
Molecular FormulaC30H44ClN3O2
Molecular Weight514.15 g/mol
Exact Mass513.31
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C30H44ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-26-19-21-29(30(35)24-26)34-32-27-20-18-25(31)23-28(27)33-34/h18-21,23-24,35H,2-17,22H2,1H3
InChIKeyQYHACGDOZQMXJK-UHFFFAOYSA-N
XLogP9.42
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.15
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol (CID 70892523) is 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol is CCCCCCCCCCCCCCCCCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol?
The InChIKey is QYHACGDOZQMXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-26-19-21-29(30(35)24-26)34-32-27-20-18-25(31)23-28(27)33-34/h18-21,23-24,35H,2-17,22H2,1H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol?
2-(5-chlorobenzotriazol-2-yl)-5-octadecoxyphenol has a molecular weight of 514.15 g/mol, XLogP of 9.42, 19 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-octadecoxyphenol is sourced from PubChem (CID 70892523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).