(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H21ClN2O3 — CID 108593345

IUPAC(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccncc2)cc1C
InChIInChI=1S/C25H21ClN2O3/c1-14-7-8-18(13-15(14)2)23(29)21-22(17-9-11-27-12-10-17)28(25(31)24(21)30)20-6-4-5-19(26)16(20)3/h4-13,22,29H,1-3H3/b23-21+
InChIKeyKNYWMUGAUQUFEY-XTQSDGFTSA-N
MW432.91 g/mol
LogP5.29
Rot. Bonds3

About (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593345) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593345
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccncc2)cc1C
InChIInChI=1S/C25H21ClN2O3/c1-14-7-8-18(13-15(14)2)23(29)21-22(17-9-11-27-12-10-17)28(25(31)24(21)30)20-6-4-5-19(26)16(20)3/h4-13,22,29H,1-3H3/b23-21+
InChIKeyKNYWMUGAUQUFEY-XTQSDGFTSA-N
XLogP5.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593363
(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593368
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633756
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593258
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591368
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591390
(4Z)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593323
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108673822
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633079
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633775
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632971

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593345) is (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccncc2)cc1C.
What is the InChIKey of (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is KNYWMUGAUQUFEY-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-14-7-8-18(13-15(14)2)23(29)21-22(17-9-11-27-12-10-17)28(25(31)24(21)30)20-6-4-5-19(26)16(20)3/h4-13,22,29H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 432.91 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).