(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C21H22N2O6 — CID 108580425

IUPAC(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1cccc(OC)c1OC
InChIInChI=1S/C21H22N2O6/c1-27-12-11-23-17(14-5-4-6-15(28-2)20(14)29-3)16(19(25)21(23)26)18(24)13-7-9-22-10-8-13/h4-10,17,24H,11-12H2,1-3H3/b18-16+
InChIKeyKBVXYKFEEDFPPT-FBMGVBCBSA-N
MW398.42 g/mol
LogP2.17
Rot. Bonds7

About (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580425) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108580425
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1cccc(OC)c1OC
InChIInChI=1S/C21H22N2O6/c1-27-12-11-23-17(14-5-4-6-15(28-2)20(14)29-3)16(19(25)21(23)26)18(24)13-7-9-22-10-8-13/h4-10,17,24H,11-12H2,1-3H3/b18-16+
InChIKeyKBVXYKFEEDFPPT-FBMGVBCBSA-N
XLogP2.17
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione 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

(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40578551
(5R)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 7562213
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614609
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811540
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 126476669
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811542
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580420
(4E)-5-(2,3-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580448
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580401
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580388
4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3248663
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632109

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580425) is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1cccc(OC)c1OC.
What is the InChIKey of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is KBVXYKFEEDFPPT-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-12-11-23-17(14-5-4-6-15(28-2)20(14)29-3)16(19(25)21(23)26)18(24)13-7-9-22-10-8-13/h4-10,17,24H,11-12H2,1-3H3/b18-16+.
What are the key properties of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 398.42 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).