(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione

C25H28N2O6 — CID 98353758

IUPAC(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C25H28N2O6/c1-31-18-8-9-19(20(16-18)32-2)23(28)21-22(17-6-4-3-5-7-17)27(25(30)24(21)29)11-10-26-12-14-33-15-13-26/h3-9,16,22,28H,10-15H2,1-2H3/b23-21+/t22-/m1/s1
InChIKeyGLBUNCLXOJWELE-HOGKFDNTSA-N
MW452.51 g/mol
LogP2.46
Rot. Bonds7

About (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione

(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 98353758) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID98353758
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C25H28N2O6/c1-31-18-8-9-19(20(16-18)32-2)23(28)21-22(17-6-4-3-5-7-17)27(25(30)24(21)29)11-10-26-12-14-33-15-13-26/h3-9,16,22,28H,10-15H2,1-2H3/b23-21+/t22-/m1/s1
InChIKeyGLBUNCLXOJWELE-HOGKFDNTSA-N
XLogP2.46
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147706
4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 73263970
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121463
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18828579
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837139
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161740
(4Z)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389184
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3738479
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6560088
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837081
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447991

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione (CID 98353758) is (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(OC)c1.
What is the InChIKey of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is GLBUNCLXOJWELE-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-31-18-8-9-19(20(16-18)32-2)23(28)21-22(17-6-4-3-5-7-17)27(25(30)24(21)29)11-10-26-12-14-33-15-13-26/h3-9,16,22,28H,10-15H2,1-2H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione?
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98353758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).