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

C20H25NO5 — CID 1268750

IUPACmethyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1cccc(OC)c1OC
InChIInChI=1S/C20H25NO5/c1-12(2)11-21-13(3)17(20(23)26-6)15(19(21)22)10-14-8-7-9-16(24-4)18(14)25-5/h7-10,12H,11H2,1-6H3
InChIKeyWCQOCFIOUUOABI-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.03
Rot. Bonds6

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

methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (PubChem CID 1268750) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
PubChem CID1268750
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1cccc(OC)c1OC
InChIInChI=1S/C20H25NO5/c1-12(2)11-21-13(3)17(20(23)26-6)15(19(21)22)10-14-8-7-9-16(24-4)18(14)25-5/h7-10,12H,11H2,1-6H3
InChIKeyWCQOCFIOUUOABI-UHFFFAOYSA-N
XLogP3.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.03
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 94863448
methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94845804
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
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl (4Z)-1-(3-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94833333
methyl (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 2188250
methyl 4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4643028
ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 5152941
ethyl (4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 6285523
methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (CID 1268750) is methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CC(C)C)C(=O)C1=Cc1cccc(OC)c1OC.
What is the InChIKey of methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is WCQOCFIOUUOABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12(2)11-21-13(3)17(20(23)26-6)15(19(21)22)10-14-8-7-9-16(24-4)18(14)25-5/h7-10,12H,11H2,1-6H3.
What are the key properties of methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1268750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).