(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H22N2O6 — CID 108631960

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2ccncc2)c1
InChIInChI=1S/C25H22N2O6/c1-31-17-7-4-6-16(14-17)27-22(15-10-12-26-13-11-15)21(24(29)25(27)30)23(28)20-18(32-2)8-5-9-19(20)33-3/h4-14,22,28H,1-3H3/b23-21+
InChIKeyZLQOEIHDRYRQNN-XTQSDGFTSA-N
MW446.46 g/mol
LogP3.73
Rot. Bonds6

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108631960) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108631960
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2ccncc2)c1
InChIInChI=1S/C25H22N2O6/c1-31-17-7-4-6-16(14-17)27-22(15-10-12-26-13-11-15)21(24(29)25(27)30)23(28)20-18(32-2)8-5-9-19(20)33-3/h4-14,22,28H,1-3H3/b23-21+
InChIKeyZLQOEIHDRYRQNN-XTQSDGFTSA-N
XLogP3.73
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.73
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

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577027
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593295
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632626
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633205
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629762
4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633859
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592769
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628442
propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674033
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671227
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673649
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1119659

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108631960) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2ccncc2)c1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is ZLQOEIHDRYRQNN-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-31-17-7-4-6-16(14-17)27-22(15-10-12-26-13-11-15)21(24(29)25(27)30)23(28)20-18(32-2)8-5-9-19(20)33-3/h4-14,22,28H,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 446.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).