(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H22N2O4 — CID 7182841

IUPAC(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C25H22N2O4/c1-16-13-19(31-2)10-11-20(16)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21+/t22-/m0/s1
InChIKeyYYUABTHVPQGBMS-MOBKVPTQSA-N
MW414.46 g/mol
LogP4.02
Rot. Bonds5

About (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 7182841) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID7182841
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C25H22N2O4/c1-16-13-19(31-2)10-11-20(16)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21+/t22-/m0/s1
InChIKeyYYUABTHVPQGBMS-MOBKVPTQSA-N
XLogP4.02
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.02
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 (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)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

4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1161974
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
(5R)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40928394
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98418430
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162028
(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1285351
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108576594
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630908
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578202
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828674

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 7182841) is (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YYUABTHVPQGBMS-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-13-19(31-2)10-11-20(16)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7182841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).