(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C21H22N2O4 — CID 108627826

IUPAC(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccccn1
InChIInChI=1S/C21H22N2O4/c1-3-4-13-23-18(15-10-7-8-12-22-15)17(20(25)21(23)26)19(24)14-9-5-6-11-16(14)27-2/h5-12,18,24H,3-4,13H2,1-2H3/b19-17-
InChIKeyDORCWKBSEAJNKL-ZPHPHTNESA-N
MW366.42 g/mol
LogP3.31
Rot. Bonds6

About (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627826) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627826
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccccn1
InChIInChI=1S/C21H22N2O4/c1-3-4-13-23-18(15-10-7-8-12-22-15)17(20(25)21(23)26)19(24)14-9-5-6-11-16(14)27-2/h5-12,18,24H,3-4,13H2,1-2H3/b19-17-
InChIKeyDORCWKBSEAJNKL-ZPHPHTNESA-N
XLogP3.31
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-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)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627889
(4E)-1-butyl-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627880
(4E)-1-butyl-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627827
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628054
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 18828499
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628029
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627631
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631487
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627632
[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663415
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627942
(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 98358832

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627826) is (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccccn1.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is DORCWKBSEAJNKL-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-4-13-23-18(15-10-7-8-12-22-15)17(20(25)21(23)26)19(24)14-9-5-6-11-16(14)27-2/h5-12,18,24H,3-4,13H2,1-2H3/b19-17-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 366.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).