ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C23H22ClNO4 — CID 3800522

IUPACethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4/c1-4-28-19-12-10-18(11-13-19)25-15(3)21(23(27)29-5-2)20(22(25)26)14-16-6-8-17(24)9-7-16/h6-14H,4-5H2,1-3H3
InChIKeyZUIDRTDLTVYJKM-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.01
Rot. Bonds6

About ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3800522) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3800522
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Nameethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4/c1-4-28-19-12-10-18(11-13-19)25-15(3)21(23(27)29-5-2)20(22(25)26)14-16-6-8-17(24)9-7-16/h6-14H,4-5H2,1-3H3
InChIKeyZUIDRTDLTVYJKM-UHFFFAOYSA-N
XLogP5.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017
ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4315660
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4684363
ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 2874975
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 3800522) is ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ZUIDRTDLTVYJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-4-28-19-12-10-18(11-13-19)25-15(3)21(23(27)29-5-2)20(22(25)26)14-16-6-8-17(24)9-7-16/h6-14H,4-5H2,1-3H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3800522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).