methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

C22H24N2O4 — CID 3755470

IUPACmethyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1=Cc1cc(C)n(-c2cc(C)ccc2OC)c1C
InChIInChI=1S/C22H24N2O4/c1-12-7-8-19(27-5)18(9-12)24-13(2)10-16(15(24)4)11-17-20(22(26)28-6)14(3)23-21(17)25/h7-11H,1-6H3,(H,23,25)
InChIKeyWWCKREVZPQEIEF-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 3755470) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID3755470
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1=Cc1cc(C)n(-c2cc(C)ccc2OC)c1C
InChIInChI=1S/C22H24N2O4/c1-12-7-8-19(27-5)18(9-12)24-13(2)10-16(15(24)4)11-17-20(22(26)28-6)14(3)23-21(17)25/h7-11H,1-6H3,(H,23,25)
InChIKeyWWCKREVZPQEIEF-UHFFFAOYSA-N
XLogP3.37
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066481
methyl (4Z)-4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126065833
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974668
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024560
ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135497771
methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022563
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179975
methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate
CID 7317589
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
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126065879
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 3755470) is methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1=Cc1cc(C)n(-c2cc(C)ccc2OC)c1C.
What is the InChIKey of methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is WWCKREVZPQEIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-12-7-8-19(27-5)18(9-12)24-13(2)10-16(15(24)4)11-17-20(22(26)28-6)14(3)23-21(17)25/h7-11H,1-6H3,(H,23,25).
What are the key properties of methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3755470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).