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

C25H22N2O5 — CID 108625562

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccccn2)cc1OC
InChIInChI=1S/C25H22N2O5/c1-15-7-6-8-17(13-15)27-22(18-9-4-5-12-26-18)21(24(29)25(27)30)23(28)16-10-11-19(31-2)20(14-16)32-3/h4-14,22,28H,1-3H3/b23-21-
InChIKeyALHHPRGEPKORKH-LNVKXUELSA-N
MW430.46 g/mol
LogP4.03
Rot. Bonds5

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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625562) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625562
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccccn2)cc1OC
InChIInChI=1S/C25H22N2O5/c1-15-7-6-8-17(13-15)27-22(18-9-4-5-12-26-18)21(24(29)25(27)30)23(28)16-10-11-19(31-2)20(14-16)32-3/h4-14,22,28H,1-3H3/b23-21-
InChIKeyALHHPRGEPKORKH-LNVKXUELSA-N
XLogP4.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.03
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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626170
(4E)-1-(3-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626344
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624907
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625823
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625454
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625560
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680157
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672083
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580891
propan-2-yl 3-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672470
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625562) is (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccccn2)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ALHHPRGEPKORKH-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-15-7-6-8-17(13-15)27-22(18-9-4-5-12-26-18)21(24(29)25(27)30)23(28)16-10-11-19(31-2)20(14-16)32-3/h4-14,22,28H,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 430.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).