2-(benzotriazol-2-yl)-4,6-dipentylphenol

C22H29N3O — CID 15596965

IUPAC2-(benzotriazol-2-yl)-4,6-dipentylphenol
SMILESCCCCCc1cc(CCCCC)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H29N3O/c1-3-5-7-11-17-15-18(12-8-6-4-2)22(26)21(16-17)25-23-19-13-9-10-14-20(19)24-25/h9-10,13-16,26H,3-8,11-12H2,1-2H3
InChIKeyCYCYSJGJOIJFEP-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.59
Rot. Bonds9

About 2-(benzotriazol-2-yl)-4,6-dipentylphenol

2-(benzotriazol-2-yl)-4,6-dipentylphenol (PubChem CID 15596965) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4,6-dipentylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4,6-dipentylphenol
PubChem CID15596965
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(benzotriazol-2-yl)-4,6-dipentylphenol
SMILESCCCCCc1cc(CCCCC)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H29N3O/c1-3-5-7-11-17-15-18(12-8-6-4-2)22(26)21(16-17)25-23-19-13-9-10-14-20(19)24-25/h9-10,13-16,26H,3-8,11-12H2,1-2H3
InChIKeyCYCYSJGJOIJFEP-UHFFFAOYSA-N
XLogP5.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzotriazol-2-yl)-4,6-dipentylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4,6-dipentylphenol (CID 15596965) is 2-(benzotriazol-2-yl)-4,6-dipentylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4,6-dipentylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4,6-dipentylphenol is CCCCCc1cc(CCCCC)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4,6-dipentylphenol?
The InChIKey is CYCYSJGJOIJFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-5-7-11-17-15-18(12-8-6-4-2)22(26)21(16-17)25-23-19-13-9-10-14-20(19)24-25/h9-10,13-16,26H,3-8,11-12H2,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-4,6-dipentylphenol?
2-(benzotriazol-2-yl)-4,6-dipentylphenol has a molecular weight of 351.49 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4,6-dipentylphenol is sourced from PubChem (CID 15596965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).