ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

C22H24ClN3O3 — CID 102231942

IUPACethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(/C=C/C(O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H24ClN3O3/c1-2-29-22(28)18-7-11-20(24-25-26-13-3-4-14-26)17(15-18)8-12-21(27)16-5-9-19(23)10-6-16/h5-12,15,21,27H,2-4,13-14H2,1H3/b12-8+,25-24+
InChIKeyNVLQENZQWWCAIT-AISJSYPQSA-N
MW413.91 g/mol
LogP5.36
Rot. Bonds7

About ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 102231942) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID102231942
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Nameethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(/C=C/C(O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H24ClN3O3/c1-2-29-22(28)18-7-11-20(24-25-26-13-3-4-14-26)17(15-18)8-12-21(27)16-5-9-19(23)10-6-16/h5-12,15,21,27H,2-4,13-14H2,1H3/b12-8+,25-24+
InChIKeyNVLQENZQWWCAIT-AISJSYPQSA-N
XLogP5.36
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.36
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 ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23583787
ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
CID 135029761
ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 71485478
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23584165
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate
CID 67084631
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate
CID 70417120
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 102231942) is ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(/C=C/C(O)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is NVLQENZQWWCAIT-AISJSYPQSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-2-29-22(28)18-7-11-20(24-25-26-13-3-4-14-26)17(15-18)8-12-21(27)16-5-9-19(23)10-6-16/h5-12,15,21,27H,2-4,13-14H2,1H3/b12-8+,25-24+.
What are the key properties of ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 413.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 102231942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).