ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C21H16BrCl2NO3 — CID 126004085

IUPACethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C21H16BrCl2NO3/c1-3-28-21(27)19-12(2)25(14-9-7-13(22)8-10-14)20(26)16(19)11-15-17(23)5-4-6-18(15)24/h4-11H,3H2,1-2H3/b16-11-
InChIKeyGPIRZNXJBBEAON-WJDWOHSUSA-N
MW481.17 g/mol
LogP6.02
Rot. Bonds4

About ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126004085) has the molecular formula C21H16BrCl2NO3 and a molecular weight of 481.17 g/mol. Its IUPAC name is ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126004085
Molecular FormulaC21H16BrCl2NO3
Molecular Weight481.17 g/mol
Exact Mass478.97
IUPAC Nameethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C21H16BrCl2NO3/c1-3-28-21(27)19-12(2)25(14-9-7-13(22)8-10-14)20(26)16(19)11-15-17(23)5-4-6-18(15)24/h4-11H,3H2,1-2H3/b16-11-
InChIKeyGPIRZNXJBBEAON-WJDWOHSUSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.17
LogP ≤ 56.02
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

ethyl (4Z)-1-(4-bromophenyl)-4-[(3-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21211597
ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21369859
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030939
ethyl (4E)-1-(4-bromophenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6979129
ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126021519
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 98073467
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4315660
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
ethyl (4E)-1-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2262679
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126004085) is ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is GPIRZNXJBBEAON-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H16BrCl2NO3/c1-3-28-21(27)19-12(2)25(14-9-7-13(22)8-10-14)20(26)16(19)11-15-17(23)5-4-6-18(15)24/h4-11H,3H2,1-2H3/b16-11-.
What are the key properties of ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 481.17 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126004085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).