(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione

C24H20N2O5 — CID 108633205

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccncc2)c1
InChIInChI=1S/C24H20N2O5/c1-30-17-8-9-19(31-2)18(14-17)22(27)20-21(15-10-12-25-13-11-15)26(24(29)23(20)28)16-6-4-3-5-7-16/h3-14,21,27H,1-2H3/b22-20+
InChIKeyQQSSRUPYOYNSJR-LSDHQDQOSA-N
MW416.43 g/mol
LogP3.73
Rot. Bonds5

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633205) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633205
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccncc2)c1
InChIInChI=1S/C24H20N2O5/c1-30-17-8-9-19(31-2)18(14-17)22(27)20-21(15-10-12-25-13-11-15)26(24(29)23(20)28)16-6-4-3-5-7-16/h3-14,21,27H,1-2H3/b22-20+
InChIKeyQQSSRUPYOYNSJR-LSDHQDQOSA-N
XLogP3.73
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580968
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626161
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632894
(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676336
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631960
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670683
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579377
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633563
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575821

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633205) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is QQSSRUPYOYNSJR-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-30-17-8-9-19(31-2)18(14-17)22(27)20-21(15-10-12-25-13-11-15)26(24(29)23(20)28)16-6-4-3-5-7-16/h3-14,21,27H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 416.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).