ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C22H23N3O4 — CID 1006371

IUPACethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O
InChIInChI=1S/C22H23N3O4/c1-5-10-24-20(26)19(23-22(24)28)13-17-11-14(3)25(15(17)4)18-9-7-8-16(12-18)21(27)29-6-2/h5,7-9,11-13H,1,6,10H2,2-4H3,(H,23,28)/b19-13+
InChIKeyZEJQQLXFOZOLGU-CPNJWEJPSA-N
MW393.44 g/mol
LogP3.35
Rot. Bonds6

About ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 1006371) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID1006371
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESC=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O
InChIInChI=1S/C22H23N3O4/c1-5-10-24-20(26)19(23-22(24)28)13-17-11-14(3)25(15(17)4)18-9-7-8-16(12-18)21(27)29-6-2/h5,7-9,11-13H,1,6,10H2,2-4H3,(H,23,28)/b19-13+
InChIKeyZEJQQLXFOZOLGU-CPNJWEJPSA-N
XLogP3.35
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 1006371) is ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O.
What is the InChIKey of ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is ZEJQQLXFOZOLGU-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-5-10-24-20(26)19(23-22(24)28)13-17-11-14(3)25(15(17)4)18-9-7-8-16(12-18)21(27)29-6-2/h5,7-9,11-13H,1,6,10H2,2-4H3,(H,23,28)/b19-13+.
What are the key properties of ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 1006371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).