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

C23H24FNO3 — CID 108643311

IUPAC(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO3/c1-4-5-12-25-20(16-8-10-18(24)11-9-16)19(22(27)23(25)28)21(26)17-7-6-14(2)15(3)13-17/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-
InChIKeyFJEGWHWXKATTTF-VZCXRCSSSA-N
MW381.45 g/mol
LogP4.66
Rot. Bonds5

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

(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108643311) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108643311
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO3/c1-4-5-12-25-20(16-8-10-18(24)11-9-16)19(22(27)23(25)28)21(26)17-7-6-14(2)15(3)13-17/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-
InChIKeyFJEGWHWXKATTTF-VZCXRCSSSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.66
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)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620756
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643330
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644037
(4Z)-1-butyl-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643318
5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2890267
(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108719398
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98347047

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108643311) is (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1ccc(F)cc1.
What is the InChIKey of (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is FJEGWHWXKATTTF-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-4-5-12-25-20(16-8-10-18(24)11-9-16)19(22(27)23(25)28)21(26)17-7-6-14(2)15(3)13-17/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19-.
What are the key properties of (4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 381.45 g/mol, XLogP of 4.66, 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-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108643311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).