2-(4-butylphenyl)-5-nonoxyindazole

C26H36N2O — CID 102016224

IUPAC2-(4-butylphenyl)-5-nonoxyindazole
SMILESCCCCCCCCCOc1ccc2nn(-c3ccc(CCCC)cc3)cc2c1
InChIInChI=1S/C26H36N2O/c1-3-5-7-8-9-10-11-19-29-25-17-18-26-23(20-25)21-28(27-26)24-15-13-22(14-16-24)12-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyCLWFHYBVHKSXFT-UHFFFAOYSA-N
MW392.59 g/mol
LogP7.50
Rot. Bonds13

About 2-(4-butylphenyl)-5-nonoxyindazole

2-(4-butylphenyl)-5-nonoxyindazole (PubChem CID 102016224) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-(4-butylphenyl)-5-nonoxyindazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-5-nonoxyindazole
PubChem CID102016224
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name2-(4-butylphenyl)-5-nonoxyindazole
SMILESCCCCCCCCCOc1ccc2nn(-c3ccc(CCCC)cc3)cc2c1
InChIInChI=1S/C26H36N2O/c1-3-5-7-8-9-10-11-19-29-25-17-18-26-23(20-25)21-28(27-26)24-15-13-22(14-16-24)12-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyCLWFHYBVHKSXFT-UHFFFAOYSA-N
XLogP7.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-butylphenyl)-5-nonoxyindazole?
The IUPAC name of 2-(4-butylphenyl)-5-nonoxyindazole (CID 102016224) is 2-(4-butylphenyl)-5-nonoxyindazole.
What is the SMILES notation for 2-(4-butylphenyl)-5-nonoxyindazole?
The canonical SMILES for 2-(4-butylphenyl)-5-nonoxyindazole is CCCCCCCCCOc1ccc2nn(-c3ccc(CCCC)cc3)cc2c1.
What is the InChIKey of 2-(4-butylphenyl)-5-nonoxyindazole?
The InChIKey is CLWFHYBVHKSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-3-5-7-8-9-10-11-19-29-25-17-18-26-23(20-25)21-28(27-26)24-15-13-22(14-16-24)12-6-4-2/h13-18,20-21H,3-12,19H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-5-nonoxyindazole?
2-(4-butylphenyl)-5-nonoxyindazole has a molecular weight of 392.59 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-5-nonoxyindazole is sourced from PubChem (CID 102016224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).