(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C26H27NO5S — CID 108657620

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108657620) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108657620
• Molecular Formula: C26H27NO5S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.16
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccc(C)o2)cc1C(C)(C)C
• InChI: InChI=1S/C26H27NO5S/c1-15-8-10-20(32-15)22-21(24(29)25(30)27(22)14-17-7-6-12-33-17)23(28)16-9-11-19(31-5)18(13-16)26(2,3)4/h6-13,22,28H,14H2,1-5H3/b23-21-
• InChIKey: PZMGTLTZDVXIRW-LNVKXUELSA-N
• XLogP: 5.58
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108657620) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2ccc(C)o2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is PZMGTLTZDVXIRW-LNVKXUELSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-15-8-10-20(32-15)22-21(24(29)25(30)27(22)14-17-7-6-12-33-17)23(28)16-9-11-19(31-5)18(13-16)26(2,3)4/h6-13,22,28H,14H2,1-5H3/b23-21-.

What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 465.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108657620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).