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

C22H13ClFN3O5 — CID 108589360

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccccn2)/C1=C(\O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13ClFN3O5/c23-15-11-13(7-8-16(15)24)26-19(17-6-1-2-9-25-17)18(21(29)22(26)30)20(28)12-4-3-5-14(10-12)27(31)32/h1-11,19,28H/b20-18+
InChIKeyQYQKDOLADSWDNJ-CZIZESTLSA-N
MW453.81 g/mol
LogP4.41
Rot. Bonds4

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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589360) has the molecular formula C22H13ClFN3O5 and a molecular weight of 453.81 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589360
Molecular FormulaC22H13ClFN3O5
Molecular Weight453.81 g/mol
Exact Mass453.05
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccccn2)/C1=C(\O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13ClFN3O5/c23-15-11-13(7-8-16(15)24)26-19(17-6-1-2-9-25-17)18(21(29)22(26)30)20(28)12-4-3-5-14(10-12)27(31)32/h1-11,19,28H/b20-18+
InChIKeyQYQKDOLADSWDNJ-CZIZESTLSA-N
XLogP4.41
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 54.41
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'}

Analyze (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589534
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589358
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108683206
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589447
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625284
(4E)-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108680604
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682336
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627952
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589360) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccccn2)/C1=C(\O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QYQKDOLADSWDNJ-CZIZESTLSA-N. The full InChI is InChI=1S/C22H13ClFN3O5/c23-15-11-13(7-8-16(15)24)26-19(17-6-1-2-9-25-17)18(21(29)22(26)30)20(28)12-4-3-5-14(10-12)27(31)32/h1-11,19,28H/b20-18+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 453.81 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).