ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

C22H23N3O3 — CID 163513336

IUPACethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(/C=C/C(=O)c2ccccc2)c1
InChIInChI=1S/C22H23N3O3/c1-2-28-22(27)19-10-12-20(23-24-25-14-6-7-15-25)18(16-19)11-13-21(26)17-8-4-3-5-9-17/h3-5,8-13,16H,2,6-7,14-15H2,1H3/b13-11+,24-23+
InChIKeyDEOXORNQGOMECR-YTQZXPMWSA-N
MW377.44 g/mol
LogP4.85
Rot. Bonds7

About ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 163513336) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID163513336
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(/C=C/C(=O)c2ccccc2)c1
InChIInChI=1S/C22H23N3O3/c1-2-28-22(27)19-10-12-20(23-24-25-14-6-7-15-25)18(16-19)11-13-21(26)17-8-4-3-5-9-17/h3-5,8-13,16H,2,6-7,14-15H2,1H3/b13-11+,24-23+
InChIKeyDEOXORNQGOMECR-YTQZXPMWSA-N
XLogP4.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 163513336) is ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(/C=C/C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is DEOXORNQGOMECR-YTQZXPMWSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-28-22(27)19-10-12-20(23-24-25-14-6-7-15-25)18(16-19)11-13-21(26)17-8-4-3-5-9-17/h3-5,8-13,16H,2,6-7,14-15H2,1H3/b13-11+,24-23+.
What are the key properties of ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 377.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 163513336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).