(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

C32H35NO7 — CID 108703843

About (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108703843) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108703843
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(OC)cc2)ccc1OC
• InChI: InChI=1S/C32H35NO7/c1-8-40-26-18-19(9-16-25(26)39-7)28-27(29(34)20-10-15-24(38-6)23(17-20)32(2,3)4)30(35)31(36)33(28)21-11-13-22(37-5)14-12-21/h9-18,28,34H,8H2,1-7H3/b29-27+
• InChIKey: WSPMELIBSNRKIY-ORIPQNMZSA-N
• XLogP: 6.03
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108703843) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(OC)cc2)ccc1OC.

What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WSPMELIBSNRKIY-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO7/c1-8-40-26-18-19(9-16-25(26)39-7)28-27(29(34)20-10-15-24(38-6)23(17-20)32(2,3)4)30(35)31(36)33(28)21-11-13-22(37-5)14-12-21/h9-18,28,34H,8H2,1-7H3/b29-27+.

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

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 545.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).