methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate

C22H24N2O4 — CID 7317589

IUPACmethyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C(Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O
InChIInChI=1S/C22H24N2O4/c1-12-7-8-19(27-5)18(9-12)24-13(2)10-16(15(24)4)11-17-21(25)20(14(3)23-17)22(26)28-6/h7-10H,11H2,1-6H3
InChIKeyGVZCICOQYNIFQP-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.42
Rot. Bonds5

About methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate

methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 7317589) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate
PubChem CID7317589
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C(Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O
InChIInChI=1S/C22H24N2O4/c1-12-7-8-19(27-5)18(9-12)24-13(2)10-16(15(24)4)11-17-21(25)20(14(3)23-17)22(26)28-6/h7-10H,11H2,1-6H3
InChIKeyGVZCICOQYNIFQP-UHFFFAOYSA-N
XLogP3.42
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 3755470
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
ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135497771
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974668
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
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 66523707
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-methylmethanamine
CID 50850667
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
[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 39247985
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39379121

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate (CID 7317589) is methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N=C(Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O.
What is the InChIKey of methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate?
The InChIKey is GVZCICOQYNIFQP-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)11-17-21(25)20(14(3)23-17)22(26)28-6/h7-10H,11H2,1-6H3.
What are the key properties of methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate?
methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 7317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).