(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H19N3O3 — CID 108629568

IUPAC(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2cccnc2)c1
InChIInChI=1S/C23H19N3O3/c1-14-5-6-15(2)18(12-14)26-20(17-4-3-9-25-13-17)19(22(28)23(26)29)21(27)16-7-10-24-11-8-16/h3-13,20,27H,1-2H3/b21-19+
InChIKeyZDFIQHHQZYACKR-XUTLUUPISA-N
MW385.42 g/mol
LogP3.72
Rot. Bonds3

About (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629568) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629568
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2cccnc2)c1
InChIInChI=1S/C23H19N3O3/c1-14-5-6-15(2)18(12-14)26-20(17-4-3-9-25-13-17)19(22(28)23(26)29)21(27)16-7-10-24-11-8-16/h3-13,20,27H,1-2H3/b21-19+
InChIKeyZDFIQHHQZYACKR-XUTLUUPISA-N
XLogP3.72
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629553
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629593
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630000
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630405
(4E)-1-(2,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629543
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633057
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629547
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629552
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633662
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629557
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633021

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629568) is (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2cccnc2)c1.
What is the InChIKey of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZDFIQHHQZYACKR-XUTLUUPISA-N. The full InChI is InChI=1S/C23H19N3O3/c1-14-5-6-15(2)18(12-14)26-20(17-4-3-9-25-13-17)19(22(28)23(26)29)21(27)16-7-10-24-11-8-16/h3-13,20,27H,1-2H3/b21-19+.
What are the key properties of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 385.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).