methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

C24H25NO6 — CID 4675329

IUPACmethyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)C1=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C24H25NO6/c1-15-22(24(28)31-4)19(13-17-7-10-20(26)21(14-17)30-3)23(27)25(15)12-11-16-5-8-18(29-2)9-6-16/h5-10,13-14,26H,11-12H2,1-4H3
InChIKeyNSVGSXGJSYPASJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4675329) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4675329
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namemethyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)C1=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C24H25NO6/c1-15-22(24(28)31-4)19(13-17-7-10-20(26)21(14-17)30-3)23(27)25(15)12-11-16-5-8-18(29-2)9-6-16/h5-10,13-14,26H,11-12H2,1-4H3
InChIKeyNSVGSXGJSYPASJ-UHFFFAOYSA-N
XLogP3.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373571
methyl (4Z)-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 126002062
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2270378
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373267
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 4675329) is methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)C1=Cc1ccc(O)c(OC)c1.
What is the InChIKey of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is NSVGSXGJSYPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-15-22(24(28)31-4)19(13-17-7-10-20(26)21(14-17)30-3)23(27)25(15)12-11-16-5-8-18(29-2)9-6-16/h5-10,13-14,26H,11-12H2,1-4H3.
What are the key properties of methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).