ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

C21H27NO5 — CID 5152941

IUPACethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H27NO5/c1-7-27-21(24)19-14(4)22(12-13(2)3)20(23)17(19)10-15-8-9-16(25-5)11-18(15)26-6/h8-11,13H,7,12H2,1-6H3
InChIKeyYHLXKFYCVNQASS-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.42
Rot. Bonds7

About ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (PubChem CID 5152941) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
PubChem CID5152941
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nameethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H27NO5/c1-7-27-21(24)19-14(4)22(12-13(2)3)20(23)17(19)10-15-8-9-16(25-5)11-18(15)26-6/h8-11,13H,7,12H2,1-6H3
InChIKeyYHLXKFYCVNQASS-UHFFFAOYSA-N
XLogP3.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 6285523
ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 3455036
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 98073467
ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126062357
ethyl 2-methyl-4-[(4-methylphenyl)methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 684432
ethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 98073546
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 1268750
methyl (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 2188250
ethyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126026954
ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 3507401
methyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (CID 5152941) is ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is YHLXKFYCVNQASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-7-27-21(24)19-14(4)22(12-13(2)3)20(23)17(19)10-15-8-9-16(25-5)11-18(15)26-6/h8-11,13H,7,12H2,1-6H3.
What are the key properties of ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5152941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).