ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate

C21H25NO5 — CID 2269562

IUPACethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESC=CCOc1ccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C21H25NO5/c1-5-12-27-17-9-7-16(8-10-17)14-18-19(21(24)26-6-2)15(3)22(20(18)23)11-13-25-4/h5,7-10,14H,1,6,11-13H2,2-4H3/b18-14-
InChIKeyPFGQPLMTJCGRPM-JXAWBTAJSA-N
MW371.43 g/mol
LogP2.96
Rot. Bonds9

About ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate

ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 2269562) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID2269562
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESC=CCOc1ccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C21H25NO5/c1-5-12-27-17-9-7-16(8-10-17)14-18-19(21(24)26-6-2)15(3)22(20(18)23)11-13-25-4/h5,7-10,14H,1,6,11-13H2,2-4H3/b18-14-
InChIKeyPFGQPLMTJCGRPM-JXAWBTAJSA-N
XLogP2.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-[(4-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126006774
ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 2874975
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126009514
methyl (4Z)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126002062
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl 2-methyl-1-[(4-methylphenyl)methyl]-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 4011186
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
ethyl (4Z)-4-[(2-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300662
ethyl 2-methyl-4-[(4-methylphenyl)methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 684432
ethyl 1-(2-methoxyethyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3920496
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
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 (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 2269562) is ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate is C=CCOc1ccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is PFGQPLMTJCGRPM-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-12-27-17-9-7-16(8-10-17)14-18-19(21(24)26-6-2)15(3)22(20(18)23)11-13-25-4/h5,7-10,14H,1,6,11-13H2,2-4H3/b18-14-.
What are the key properties of ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 2269562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).