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

C25H22N2O3 — CID 108626099

IUPAC(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccn2)cc1
InChIInChI=1S/C25H22N2O3/c1-15-10-12-18(13-11-15)23(28)21-22(19-8-4-5-14-26-19)27(25(30)24(21)29)20-9-6-7-16(2)17(20)3/h4-14,22,28H,1-3H3/b23-21+
InChIKeyTWXFXSFEGOYIEV-XTQSDGFTSA-N
MW398.46 g/mol
LogP4.63
Rot. Bonds3

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

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626099) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108626099
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccn2)cc1
InChIInChI=1S/C25H22N2O3/c1-15-10-12-18(13-11-15)23(28)21-22(19-8-4-5-14-26-19)27(25(30)24(21)29)20-9-6-7-16(2)17(20)3/h4-14,22,28H,1-3H3/b23-21+
InChIKeyTWXFXSFEGOYIEV-XTQSDGFTSA-N
XLogP4.63
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.63
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

(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626121
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626710
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619145
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590053
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626856
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626907
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626455
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626910
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638779
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647629

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626099) is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccn2)cc1.
What is the InChIKey of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is TWXFXSFEGOYIEV-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-10-12-18(13-11-15)23(28)21-22(19-8-4-5-14-26-19)27(25(30)24(21)29)20-9-6-7-16(2)17(20)3/h4-14,22,28H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 398.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).