methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C22H19Cl2NO3 — CID 126066673

IUPACmethyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C22H19Cl2NO3/c1-4-14-5-7-15(8-6-14)9-19-20(22(27)28-3)13(2)25(21(19)26)18-11-16(23)10-17(24)12-18/h5-12H,4H2,1-3H3/b19-9-
InChIKeyPELUOYCRYCOCSX-OCKHKDLRSA-N
MW416.30 g/mol
LogP5.43
Rot. Bonds4

About methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126066673) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126066673
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Namemethyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C22H19Cl2NO3/c1-4-14-5-7-15(8-6-14)9-19-20(22(27)28-3)13(2)25(21(19)26)18-11-16(23)10-17(24)12-18/h5-12H,4H2,1-3H3/b19-9-
InChIKeyPELUOYCRYCOCSX-OCKHKDLRSA-N
XLogP5.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067529
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024864
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022321
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126030395
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126061710
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 126024230
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126002629
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 methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126066673) is methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is PELUOYCRYCOCSX-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c1-4-14-5-7-15(8-6-14)9-19-20(22(27)28-3)13(2)25(21(19)26)18-11-16(23)10-17(24)12-18/h5-12H,4H2,1-3H3/b19-9-.
What are the key properties of methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 416.30 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126066673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).