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

C24H17ClFNO3 — CID 98335482

IUPAC(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H17ClFNO3/c1-14-7-12-18(13-19(14)25)27-21(15-8-10-17(26)11-9-15)20(23(29)24(27)30)22(28)16-5-3-2-4-6-16/h2-13,21,28H,1H3/b22-20+/t21-/m0/s1
InChIKeyNFUOOGDDWNYDJM-MRJHHRETSA-N
MW421.86 g/mol
LogP5.41
Rot. Bonds3

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

(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98335482) has the molecular formula C24H17ClFNO3 and a molecular weight of 421.86 g/mol. Its IUPAC name is (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98335482
Molecular FormulaC24H17ClFNO3
Molecular Weight421.86 g/mol
Exact Mass421.09
IUPAC Name(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H17ClFNO3/c1-14-7-12-18(13-19(14)25)27-21(15-8-10-17(26)11-9-15)20(23(29)24(27)30)22(28)16-5-3-2-4-6-16/h2-13,21,28H,1H3/b22-20+/t21-/m0/s1
InChIKeyNFUOOGDDWNYDJM-MRJHHRETSA-N
XLogP5.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.41
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)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98322948
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108718807
(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
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638624
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614286
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40555889
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 5345185
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679224

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 98335482) is (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is NFUOOGDDWNYDJM-MRJHHRETSA-N. The full InChI is InChI=1S/C24H17ClFNO3/c1-14-7-12-18(13-19(14)25)27-21(15-8-10-17(26)11-9-15)20(23(29)24(27)30)22(28)16-5-3-2-4-6-16/h2-13,21,28H,1H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 421.86 g/mol, XLogP of 5.41, 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)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98335482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).