(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C24H18ClNO3 — CID 98322948

IUPAC(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)cc1Cl
InChIInChI=1S/C24H18ClNO3/c1-15-12-13-18(14-19(15)25)26-21(16-8-4-2-5-9-16)20(23(28)24(26)29)22(27)17-10-6-3-7-11-17/h2-14,21,27H,1H3/b22-20+/t21-/m0/s1
InChIKeyARTVREJYTRZPIQ-MRJHHRETSA-N
MW403.87 g/mol
LogP5.27
Rot. Bonds3

About (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98322948) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID98322948
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)cc1Cl
InChIInChI=1S/C24H18ClNO3/c1-15-12-13-18(14-19(15)25)26-21(16-8-4-2-5-9-16)20(23(28)24(26)29)22(27)17-10-6-3-7-11-17/h2-14,21,27H,1H3/b22-20+/t21-/m0/s1
InChIKeyARTVREJYTRZPIQ-MRJHHRETSA-N
XLogP5.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98335482
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41043353
1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3750073
(5R)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41038985
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 23963670
(4E)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291422
(5R)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1239396
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1239395
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6156580
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682307
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638616
1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 73122590

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 98322948) is (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2)cc1Cl.
What is the InChIKey of (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ARTVREJYTRZPIQ-MRJHHRETSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-15-12-13-18(14-19(15)25)26-21(16-8-4-2-5-9-16)20(23(28)24(26)29)22(27)17-10-6-3-7-11-17/h2-14,21,27H,1H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 403.87 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98322948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).