methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

C21H20Cl2N2O3 — CID 999715

IUPACmethyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C/c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C21H20Cl2N2O3/c1-11-8-14(12(2)25(11)18-10-15(22)6-7-17(18)23)9-16-19(21(27)28-5)13(3)24(4)20(16)26/h6-10H,1-5H3/b16-9+
InChIKeyKTNWIECYADWGSB-CXUHLZMHSA-N
MW419.31 g/mol
LogP4.70
Rot. Bonds3

About methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 999715) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID999715
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Namemethyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)/C1=C/c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C21H20Cl2N2O3/c1-11-8-14(12(2)25(11)18-10-15(22)6-7-17(18)23)9-16-19(21(27)28-5)13(3)24(4)20(16)26/h6-10H,1-5H3/b16-9+
InChIKeyKTNWIECYADWGSB-CXUHLZMHSA-N
XLogP4.70
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4297382
methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024438
methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067158
methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126060613
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl (4Z)-1-(2-chlorophenyl)-4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063137
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068018
methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1018607
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027785
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068168
methyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 6145807

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 999715) is methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is KTNWIECYADWGSB-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-11-8-14(12(2)25(11)18-10-15(22)6-7-17(18)23)9-16-19(21(27)28-5)13(3)24(4)20(16)26/h6-10H,1-5H3/b16-9+.
What are the key properties of methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 419.31 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 999715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).