ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

C20H23NO4 — CID 2874975

IUPACethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)C(=Cc2ccc(OCC)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C20H23NO4/c1-5-12-21-14(4)18(20(23)25-7-3)17(19(21)22)13-15-8-10-16(11-9-15)24-6-2/h5,8-11,13H,1,6-7,12H2,2-4H3
InChIKeyVDWNFDJXYSKGDC-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.33
Rot. Bonds7

About ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate

ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (PubChem CID 2874975) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
PubChem CID2874975
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
SMILESC=CCN1C(=O)C(=Cc2ccc(OCC)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C20H23NO4/c1-5-12-21-14(4)18(20(23)25-7-3)17(19(21)22)13-15-8-10-16(11-9-15)24-6-2/h5,8-11,13H,1,6-7,12H2,2-4H3
InChIKeyVDWNFDJXYSKGDC-UHFFFAOYSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 2269562
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 3455036
methyl 4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 881982
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4241164
ethyl 2-methyl-4-[(4-methylphenyl)methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 684432
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
ethyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126006774
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl 2-methyl-1-[(4-methylphenyl)methyl]-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 4011186
ethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 98073546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate (CID 2874975) is ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is C=CCN1C(=O)C(=Cc2ccc(OCC)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
The InChIKey is VDWNFDJXYSKGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-12-21-14(4)18(20(23)25-7-3)17(19(21)22)13-15-8-10-16(11-9-15)24-6-2/h5,8-11,13H,1,6-7,12H2,2-4H3.
What are the key properties of ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate?
ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate is sourced from PubChem (CID 2874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).