(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H29NO6 — CID 108671202

About (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108671202) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108671202
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C29H29NO6/c1-5-35-23-13-7-10-20(16-23)27(31)25-26(19-9-6-14-24(15-19)36-18(2)3)30(29(33)28(25)32)21-11-8-12-22(17-21)34-4/h6-18,26,31H,5H2,1-4H3/b27-25+
• InChIKey: ISHJIUBZGBHRAM-IMVLJIQESA-N
• XLogP: 5.51
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.51
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 (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108671202) is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2cccc(OC(C)C)c2)c1.

What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ISHJIUBZGBHRAM-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO6/c1-5-35-23-13-7-10-20(16-23)27(31)25-26(19-9-6-14-24(15-19)36-18(2)3)30(29(33)28(25)32)21-11-8-12-22(17-21)34-4/h6-18,26,31H,5H2,1-4H3/b27-25+.

What are the key properties of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108671202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).