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

C25H22N2O5 — CID 108626467

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccccn1
InChIInChI=1S/C25H22N2O5/c1-15-10-12-16(13-11-15)27-22(17-7-4-5-14-26-17)21(24(29)25(27)30)23(28)20-18(31-2)8-6-9-19(20)32-3/h4-14,22,28H,1-3H3/b23-21+
InChIKeySSAHBDVPFXIGDH-XTQSDGFTSA-N
MW430.46 g/mol
LogP4.03
Rot. Bonds5

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

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626467) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108626467
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccccn1
InChIInChI=1S/C25H22N2O5/c1-15-10-12-16(13-11-15)27-22(17-7-4-5-14-26-17)21(24(29)25(27)30)23(28)20-18(31-2)8-6-9-19(20)32-3/h4-14,22,28H,1-3H3/b23-21+
InChIKeySSAHBDVPFXIGDH-XTQSDGFTSA-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

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4E)-1-(3-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626380
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626432
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626426
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626411
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589147
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589201
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626413
(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590079
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589114
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626170
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626161

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626467) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccccn1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is SSAHBDVPFXIGDH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-15-10-12-16(13-11-15)27-22(17-7-4-5-14-26-17)21(24(29)25(27)30)23(28)20-18(31-2)8-6-9-19(20)32-3/h4-14,22,28H,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-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 (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).