(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C29H31NO4S — CID 108622806

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C29H31NO4S/c1-7-34-22-14-13-19(16-20(22)29(4,5)6)26(31)24-25(23-12-9-15-35-23)30(28(33)27(24)32)21-11-8-10-17(2)18(21)3/h8-16,25,31H,7H2,1-6H3/b26-24-
InChIKeyAHQIBTKODMGENL-LCUIJRPUSA-N
MW489.64 g/mol
LogP6.69
Rot. Bonds5

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622806) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622806
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C29H31NO4S/c1-7-34-22-14-13-19(16-20(22)29(4,5)6)26(31)24-25(23-12-9-15-35-23)30(28(33)27(24)32)21-11-8-10-17(2)18(21)3/h8-16,25,31H,7H2,1-6H3/b26-24-
InChIKeyAHQIBTKODMGENL-LCUIJRPUSA-N
XLogP6.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587844
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622110
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587931
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587670
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587418
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587853
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621772
(4Z)-1-(2,3-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622849
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)pyrrolidine-2,3-dione
CID 108718071
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4Z)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587561
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638412

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622806) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccs2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is AHQIBTKODMGENL-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-7-34-22-14-13-19(16-20(22)29(4,5)6)26(31)24-25(23-12-9-15-35-23)30(28(33)27(24)32)21-11-8-10-17(2)18(21)3/h8-16,25,31H,7H2,1-6H3/b26-24-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 489.64 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).