1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C24H17ClN2O5 — CID 3750073

IUPAC1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C24H17ClN2O5/c1-14-7-10-18(13-19(14)25)26-21(15-8-11-17(12-9-15)27(31)32)20(23(29)24(26)30)22(28)16-5-3-2-4-6-16/h2-13,21,28H,1H3
InChIKeyUWMZZDQZVQILKT-UHFFFAOYSA-N
MW448.86 g/mol
LogP5.18
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3750073) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID3750073
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C24H17ClN2O5/c1-14-7-10-18(13-19(14)25)26-21(15-8-11-17(12-9-15)27(31)32)20(23(29)24(26)30)22(28)16-5-3-2-4-6-16/h2-13,21,28H,1H3
InChIKeyUWMZZDQZVQILKT-UHFFFAOYSA-N
XLogP5.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41038985
(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98322948
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108718802
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6156580
(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98335482
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684852
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41043353
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 3750073) is 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is UWMZZDQZVQILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c1-14-7-10-18(13-19(14)25)26-21(15-8-11-17(12-9-15)27(31)32)20(23(29)24(26)30)22(28)16-5-3-2-4-6-16/h2-13,21,28H,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 448.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3750073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).