(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione

C20H16Cl2N2O6 — CID 108648956

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16Cl2N2O6/c1-2-7-23-17(10-4-6-15(25)14(9-10)24(29)30)16(19(27)20(23)28)18(26)11-3-5-12(21)13(22)8-11/h3-6,8-9,17,25-26H,2,7H2,1H3/b18-16-
InChIKeyWHKAWCOGBJGLGS-VLGSPTGOSA-N
MW451.26 g/mol
LogP4.44
Rot. Bonds5

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108648956) has the molecular formula C20H16Cl2N2O6 and a molecular weight of 451.26 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108648956
Molecular FormulaC20H16Cl2N2O6
Molecular Weight451.26 g/mol
Exact Mass450.04
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16Cl2N2O6/c1-2-7-23-17(10-4-6-15(25)14(9-10)24(29)30)16(19(27)20(23)28)18(26)11-3-5-12(21)13(22)8-11/h3-6,8-9,17,25-26H,2,7H2,1H3/b18-16-
InChIKeyWHKAWCOGBJGLGS-VLGSPTGOSA-N
XLogP4.44
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.44
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-butyl-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108637185
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648932
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108649857
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695988
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620860
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648994
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631447
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108637252
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108637284
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695975

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione (CID 108648956) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is WHKAWCOGBJGLGS-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H16Cl2N2O6/c1-2-7-23-17(10-4-6-15(25)14(9-10)24(29)30)16(19(27)20(23)28)18(26)11-3-5-12(21)13(22)8-11/h3-6,8-9,17,25-26H,2,7H2,1H3/b18-16-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 451.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108648956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).