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

C21H19ClFNO3 — CID 108643330

IUPAC(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3/c1-2-3-12-24-18(13-6-10-16(23)11-7-13)17(20(26)21(24)27)19(25)14-4-8-15(22)9-5-14/h4-11,18,25H,2-3,12H2,1H3/b19-17-
InChIKeyLKANPPUZBGDTOM-ZPHPHTNESA-N
MW387.84 g/mol
LogP4.70
Rot. Bonds5

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

(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108643330) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108643330
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3/c1-2-3-12-24-18(13-6-10-16(23)11-7-13)17(20(26)21(24)27)19(25)14-4-8-15(22)9-5-14/h4-11,18,25H,2-3,12H2,1H3/b19-17-
InChIKeyLKANPPUZBGDTOM-ZPHPHTNESA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.70
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

5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4162384
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111
1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2890267
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5456203
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206392

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108643330) is (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(F)cc1.
What is the InChIKey of (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is LKANPPUZBGDTOM-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-2-3-12-24-18(13-6-10-16(23)11-7-13)17(20(26)21(24)27)19(25)14-4-8-15(22)9-5-14/h4-11,18,25H,2-3,12H2,1H3/b19-17-.
What are the key properties of (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 387.84 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108643330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).