[2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate

C18H19N3O3 — CID 4025697

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H19N3O3/c1-2-6-18(23)24-13-17(22)19-14-9-11-16(12-10-14)21-20-15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3,(H,19,22)/b21-20+
InChIKeyWOHVRQVPVZRUIK-QZQOTICOSA-N
MW325.37 g/mol
LogP4.38
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate (PubChem CID 4025697) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate
PubChem CID4025697
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H19N3O3/c1-2-6-18(23)24-13-17(22)19-14-9-11-16(12-10-14)21-20-15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3,(H,19,22)/b21-20+
InChIKeyWOHVRQVPVZRUIK-QZQOTICOSA-N
XLogP4.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate 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-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate (CID 4025697) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate?
The InChIKey is WOHVRQVPVZRUIK-QZQOTICOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-6-18(23)24-13-17(22)19-14-9-11-16(12-10-14)21-20-15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3,(H,19,22)/b21-20+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate has a molecular weight of 325.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] butanoate is sourced from PubChem (CID 4025697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).