2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol

C26H29N3O — CID 70822245

IUPAC2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
SMILESCCCCCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C26H29N3O/c1-4-5-7-12-19-17-21(26(2,3)20-13-8-6-9-14-20)25(30)24(18-19)29-27-22-15-10-11-16-23(22)28-29/h6,8-11,13-18,30H,4-5,7,12H2,1-3H3
InChIKeyUESCXOOHIXTFHS-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.18
Rot. Bonds7

About 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol

2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol (PubChem CID 70822245) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
PubChem CID70822245
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
SMILESCCCCCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C26H29N3O/c1-4-5-7-12-19-17-21(26(2,3)20-13-8-6-9-14-20)25(30)24(18-19)29-27-22-15-10-11-16-23(22)28-29/h6,8-11,13-18,30H,4-5,7,12H2,1-3H3
InChIKeyUESCXOOHIXTFHS-UHFFFAOYSA-N
XLogP6.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.18
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-pentyl-6-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol (CID 70822245) is 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol is CCCCCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol?
The InChIKey is UESCXOOHIXTFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-4-5-7-12-19-17-21(26(2,3)20-13-8-6-9-14-20)25(30)24(18-19)29-27-22-15-10-11-16-23(22)28-29/h6,8-11,13-18,30H,4-5,7,12H2,1-3H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol?
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol has a molecular weight of 399.54 g/mol, XLogP of 6.18, 7 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-pentyl-6-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 70822245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).