(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C22H21ClFNO3 — CID 108641488

IUPAC(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFNO3/c1-3-4-11-25-19(14-5-8-16(23)9-6-14)18(21(27)22(25)28)20(26)15-7-10-17(24)13(2)12-15/h5-10,12,19,26H,3-4,11H2,1-2H3/b20-18-
InChIKeyOMWPQIRQPQVBPR-ZZEZOPTASA-N
MW401.87 g/mol
LogP5.01
Rot. Bonds5

About (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108641488) has the molecular formula C22H21ClFNO3 and a molecular weight of 401.87 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108641488
Molecular FormulaC22H21ClFNO3
Molecular Weight401.87 g/mol
Exact Mass401.12
IUPAC Name(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClFNO3/c1-3-4-11-25-19(14-5-8-16(23)9-6-14)18(21(27)22(25)28)20(26)15-7-10-17(24)13(2)12-15/h5-10,12,19,26H,3-4,11H2,1-2H3/b20-18-
InChIKeyOMWPQIRQPQVBPR-ZZEZOPTASA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.01
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

(4Z)-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108641351
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643330
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108641620
(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643311
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274
(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631361
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108641509
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108615873
(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624218
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108641502
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641591

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108641488) is (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is OMWPQIRQPQVBPR-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21ClFNO3/c1-3-4-11-25-19(14-5-8-16(23)9-6-14)18(21(27)22(25)28)20(26)15-7-10-17(24)13(2)12-15/h5-10,12,19,26H,3-4,11H2,1-2H3/b20-18-.
What are the key properties of (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 401.87 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108641488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).