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

C21H14ClN3O4 — CID 108593968

IUPAC(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2ccncc2)/C1=C(\O)c1ccncc1
InChIInChI=1S/C21H14ClN3O4/c22-14-1-2-16(26)15(11-14)25-18(12-3-7-23-8-4-12)17(20(28)21(25)29)19(27)13-5-9-24-10-6-13/h1-11,18,26-27H/b19-17+
InChIKeyOAIZCZKZLQJBAN-HTXNQAPBSA-N
MW407.81 g/mol
LogP3.46
Rot. Bonds3

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

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593968) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593968
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2ccncc2)/C1=C(\O)c1ccncc1
InChIInChI=1S/C21H14ClN3O4/c22-14-1-2-16(26)15(11-14)25-18(12-3-7-23-8-4-12)17(20(28)21(25)29)19(27)13-5-9-24-10-6-13/h1-11,18,26-27H/b19-17+
InChIKeyOAIZCZKZLQJBAN-HTXNQAPBSA-N
XLogP3.46
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.46
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

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633662
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593976
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593929
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593933
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593950
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633669
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593944
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594013
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633667
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633371
(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593866

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593968) is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(Cl)ccc2O)C(c2ccncc2)/C1=C(\O)c1ccncc1.
What is the InChIKey of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is OAIZCZKZLQJBAN-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-14-1-2-16(26)15(11-14)25-18(12-3-7-23-8-4-12)17(20(28)21(25)29)19(27)13-5-9-24-10-6-13/h1-11,18,26-27H/b19-17+.
What are the key properties of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 407.81 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).