ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate

C21H25ClN2O4 — CID 11545909

IUPACethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate
SMILESC=CCC1(CCC(=O)OCC)C(=O)N(Cc2ccccc2)C(=O)N1CC(=C)Cl
InChIInChI=1S/C21H25ClN2O4/c1-4-12-21(13-11-18(25)28-5-2)19(26)23(15-17-9-7-6-8-10-17)20(27)24(21)14-16(3)22/h4,6-10H,1,3,5,11-15H2,2H3
InChIKeyXADJAZBGOXRGMI-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.86
Rot. Bonds10

About ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate

ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate (PubChem CID 11545909) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate
PubChem CID11545909
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Nameethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate
SMILESC=CCC1(CCC(=O)OCC)C(=O)N(Cc2ccccc2)C(=O)N1CC(=C)Cl
InChIInChI=1S/C21H25ClN2O4/c1-4-12-21(13-11-18(25)28-5-2)19(26)23(15-17-9-7-6-8-10-17)20(27)24(21)14-16(3)22/h4,6-10H,1,3,5,11-15H2,2H3
InChIKeyXADJAZBGOXRGMI-UHFFFAOYSA-N
XLogP3.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate 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 ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate (CID 11545909) is ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate is C=CCC1(CCC(=O)OCC)C(=O)N(Cc2ccccc2)C(=O)N1CC(=C)Cl.
What is the InChIKey of ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate?
The InChIKey is XADJAZBGOXRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-4-12-21(13-11-18(25)28-5-2)19(26)23(15-17-9-7-6-8-10-17)20(27)24(21)14-16(3)22/h4,6-10H,1,3,5,11-15H2,2H3.
What are the key properties of ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate?
ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate has a molecular weight of 404.89 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate is sourced from PubChem (CID 11545909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).