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

C22H17N3O4 — CID 108633662

IUPAC(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(O)c(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccncc2)c1
InChIInChI=1S/C22H17N3O4/c1-13-2-3-17(26)16(12-13)25-19(14-4-8-23-9-5-14)18(21(28)22(25)29)20(27)15-6-10-24-11-7-15/h2-12,19,26-27H,1H3/b20-18+
InChIKeyUXWJGDUZSSBDOV-CZIZESTLSA-N
MW387.40 g/mol
LogP3.12
Rot. Bonds3

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

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633662) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633662
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(O)c(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccncc2)c1
InChIInChI=1S/C22H17N3O4/c1-13-2-3-17(26)16(12-13)25-19(14-4-8-23-9-5-14)18(21(28)22(25)29)20(27)15-6-10-24-11-7-15/h2-12,19,26-27H,1H3/b20-18+
InChIKeyUXWJGDUZSSBDOV-CZIZESTLSA-N
XLogP3.12
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633669
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633667
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633703
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623192
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633057
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633629
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633753
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629568
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633021
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633079
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632811

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633662) is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(O)c(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is UXWJGDUZSSBDOV-CZIZESTLSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-2-3-17(26)16(12-13)25-19(14-4-8-23-9-5-14)18(21(28)22(25)29)20(27)15-6-10-24-11-7-15/h2-12,19,26-27H,1H3/b20-18+.
What are the key properties of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 387.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).