(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C28H29NO6 — CID 108654338

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654338) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108654338
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C2c2ccco2)cc1
• InChI: InChI=1S/C28H29NO6/c1-6-34-19-12-10-18(11-13-19)29-24(22-8-7-15-35-22)23(26(31)27(29)32)25(30)17-9-14-21(33-5)20(16-17)28(2,3)4/h7-16,24,30H,6H2,1-5H3/b25-23-
• InChIKey: BENVGJHYHIMDJL-BZZOAKBMSA-N
• XLogP: 5.61
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.61
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]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654338) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C2c2ccco2)cc1.

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

The InChIKey is BENVGJHYHIMDJL-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H29NO6/c1-6-34-19-12-10-18(11-13-19)29-24(22-8-7-15-35-22)23(26(31)27(29)32)25(30)17-9-14-21(33-5)20(16-17)28(2,3)4/h7-16,24,30H,6H2,1-5H3/b25-23-.

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 475.54 g/mol, XLogP of 5.61, 6 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]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).