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

C22H13F2N3O5 — CID 108634095

IUPAC(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(F)ccc2F)C(c2ccncc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13F2N3O5/c23-14-3-6-16(24)17(11-14)26-19(12-7-9-25-10-8-12)18(21(29)22(26)30)20(28)13-1-4-15(5-2-13)27(31)32/h1-11,19,28H/b20-18+
InChIKeyCGLNJTYHSYMGKI-CZIZESTLSA-N
MW437.36 g/mol
LogP3.89
Rot. Bonds4

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

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634095) has the molecular formula C22H13F2N3O5 and a molecular weight of 437.36 g/mol. Its IUPAC name is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634095
Molecular FormulaC22H13F2N3O5
Molecular Weight437.36 g/mol
Exact Mass437.08
IUPAC Name(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(F)ccc2F)C(c2ccncc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13F2N3O5/c23-14-3-6-16(24)17(11-14)26-19(12-7-9-25-10-8-12)18(21(29)22(26)30)20(28)13-1-4-15(5-2-13)27(31)32/h1-11,19,28H/b20-18+
InChIKeyCGLNJTYHSYMGKI-CZIZESTLSA-N
XLogP3.89
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.89
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639731
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634138
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323383
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632616
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630615
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2890186
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632796
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633057
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633753
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638448

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634095) is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(F)ccc2F)C(c2ccncc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is CGLNJTYHSYMGKI-CZIZESTLSA-N. The full InChI is InChI=1S/C22H13F2N3O5/c23-14-3-6-16(24)17(11-14)26-19(12-7-9-25-10-8-12)18(21(29)22(26)30)20(28)13-1-4-15(5-2-13)27(31)32/h1-11,19,28H/b20-18+.
What are the key properties of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 437.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).