methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate

C17H17N3O3 — CID 3109089

IUPACmethyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)12-11-16(21)18-13-7-9-15(10-8-13)20-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)/b20-19+
InChIKeyYHJCZDRJNFPONS-FMQUCBEESA-N
MW311.34 g/mol
LogP3.99
Rot. Bonds6

About methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate

methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate (PubChem CID 3109089) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate
PubChem CID3109089
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)12-11-16(21)18-13-7-9-15(10-8-13)20-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)/b20-19+
InChIKeyYHJCZDRJNFPONS-FMQUCBEESA-N
XLogP3.99
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.99
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate?
The IUPAC name of methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate (CID 3109089) is methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate is COC(=O)CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate?
The InChIKey is YHJCZDRJNFPONS-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)12-11-16(21)18-13-7-9-15(10-8-13)20-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)/b20-19+.
What are the key properties of methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate?
methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate has a molecular weight of 311.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(4-phenyldiazenylanilino)butanoate is sourced from PubChem (CID 3109089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).