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

C23H24Cl2N2O4 — CID 4297382

IUPACmethyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(C(=O)OC)=C1C
InChIInChI=1S/C23H24Cl2N2O4/c1-13-10-16(14(2)27(13)20-7-6-17(24)12-19(20)25)11-18-21(23(29)31-5)15(3)26(22(18)28)8-9-30-4/h6-7,10-12H,8-9H2,1-5H3
InChIKeyXYEHJHJZCLGVDG-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.72
Rot. Bonds6

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

methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4297382) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4297382
Molecular FormulaC23H24Cl2N2O4
Molecular Weight463.36 g/mol
Exact Mass462.11
IUPAC Namemethyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(C(=O)OC)=C1C
InChIInChI=1S/C23H24Cl2N2O4/c1-13-10-16(14(2)27(13)20-7-6-17(24)12-19(20)25)11-18-21(23(29)31-5)15(3)26(22(18)28)8-9-30-4/h6-7,10-12H,8-9H2,1-5H3
InChIKeyXYEHJHJZCLGVDG-UHFFFAOYSA-N
XLogP4.72
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068168
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 (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 999715
ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065840
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2901143
methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024438
methyl 4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3559998
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
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126071651
ethyl 1-(2-methoxyethyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3920496
methyl (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 2188250

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 4297382) is methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is XYEHJHJZCLGVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4/c1-13-10-16(14(2)27(13)20-7-6-17(24)12-19(20)25)11-18-21(23(29)31-5)15(3)26(22(18)28)8-9-30-4/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4297382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).