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

C22H14ClN3O6 — CID 108591966

IUPAC(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccnc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14ClN3O6/c23-14-5-8-17(27)16(10-14)25-19(13-2-1-9-24-11-13)18(21(29)22(25)30)20(28)12-3-6-15(7-4-12)26(31)32/h1-11,19,27-28H/b20-18+
InChIKeyNJBZFRISNCBAMK-CZIZESTLSA-N
MW451.82 g/mol
LogP3.98
Rot. Bonds4

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

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591966) has the molecular formula C22H14ClN3O6 and a molecular weight of 451.82 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591966
Molecular FormulaC22H14ClN3O6
Molecular Weight451.82 g/mol
Exact Mass451.06
IUPAC Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccnc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14ClN3O6/c23-14-5-8-17(27)16(10-14)25-19(13-2-1-9-24-11-13)18(21(29)22(25)30)20(28)12-3-6-15(7-4-12)26(31)32/h1-11,19,27-28H/b20-18+
InChIKeyNJBZFRISNCBAMK-CZIZESTLSA-N
XLogP3.98
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591958
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638448
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591010
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592000
4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630346
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630615
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108672964
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629313
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591966) is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccnc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is NJBZFRISNCBAMK-CZIZESTLSA-N. The full InChI is InChI=1S/C22H14ClN3O6/c23-14-5-8-17(27)16(10-14)25-19(13-2-1-9-24-11-13)18(21(29)22(25)30)20(28)12-3-6-15(7-4-12)26(31)32/h1-11,19,27-28H/b20-18+.
What are the key properties of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 451.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).