(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H22N2O4 — CID 108626210

IUPAC(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccccn2)cc1C
InChIInChI=1S/C25H22N2O4/c1-3-31-20-13-12-17(15-16(20)2)23(28)21-22(19-11-7-8-14-26-19)27(25(30)24(21)29)18-9-5-4-6-10-18/h4-15,22,28H,3H2,1-2H3/b23-21-
InChIKeyYXOMSBNGWULZRI-LNVKXUELSA-N
MW414.46 g/mol
LogP4.42
Rot. Bonds5

About (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626210) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108626210
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccccn2)cc1C
InChIInChI=1S/C25H22N2O4/c1-3-31-20-13-12-17(15-16(20)2)23(28)21-22(19-11-7-8-14-26-19)27(25(30)24(21)29)18-9-5-4-6-10-18/h4-15,22,28H,3H2,1-2H3/b23-21-
InChIKeyYXOMSBNGWULZRI-LNVKXUELSA-N
XLogP4.42
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 ≤ 54.42
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'}

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Related Compounds

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626474
propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672558
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 74637952
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626170
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624907
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589479
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588844
(4E)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626386
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628067
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626910
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596160
ethyl 2-[4-[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108672299

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626210) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2ccccn2)cc1C.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is YXOMSBNGWULZRI-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-31-20-13-12-17(15-16(20)2)23(28)21-22(19-11-7-8-14-26-19)27(25(30)24(21)29)18-9-5-4-6-10-18/h4-15,22,28H,3H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).