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

C20H20N2O5 — CID 3248663

IUPAC4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O5/c1-26-12-11-22-17(13-3-5-15(27-2)6-4-13)16(19(24)20(22)25)18(23)14-7-9-21-10-8-14/h3-10,17,23H,11-12H2,1-2H3
InChIKeySQPXODFJTOOQAF-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.16
Rot. Bonds6

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

4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3248663) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3248663
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O5/c1-26-12-11-22-17(13-3-5-15(27-2)6-4-13)16(19(24)20(22)25)18(23)14-7-9-21-10-8-14/h3-10,17,23H,11-12H2,1-2H3
InChIKeySQPXODFJTOOQAF-UHFFFAOYSA-N
XLogP2.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4712840
(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6294782
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620693
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378685
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98322225
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 2918911
methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 74836489
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649052
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632109
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628637
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 3248663) is 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1ccc(OC)cc1.
What is the InChIKey of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SQPXODFJTOOQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-12-11-22-17(13-3-5-15(27-2)6-4-13)16(19(24)20(22)25)18(23)14-7-9-21-10-8-14/h3-10,17,23H,11-12H2,1-2H3.
What are the key properties of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 368.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3248663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).