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

C32H35NO7 — CID 108716597

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108716597) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108716597
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2Cc2cccc(OC)c2)ccc1O
• InChI: InChI=1S/C32H35NO7/c1-7-40-26-16-20(11-13-24(26)34)28-27(29(35)23-17-21(32(2,3)4)12-14-25(23)39-6)30(36)31(37)33(28)18-19-9-8-10-22(15-19)38-5/h8-17,28,34-35H,7,18H2,1-6H3/b29-27+
• InChIKey: RSJPLLWQLGFAOT-ORIPQNMZSA-N
• XLogP: 5.73
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• 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	5.73
H-Bond Donors ≤ 5	2
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108716597) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2Cc2cccc(OC)c2)ccc1O.

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

The InChIKey is RSJPLLWQLGFAOT-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO7/c1-7-40-26-16-20(11-13-24(26)34)28-27(29(35)23-17-21(32(2,3)4)12-14-25(23)39-6)30(36)31(37)33(28)18-19-9-8-10-22(15-19)38-5/h8-17,28,34-35H,7,18H2,1-6H3/b29-27+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 545.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).