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

C32H35NO7 — CID 108703774

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

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108703774) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108703774
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(OC)c(OCC)c2)c(OCC)c1
• InChI: InChI=1S/C32H35NO7/c1-6-20-10-13-22(14-11-20)33-29(21-12-17-25(37-5)27(18-21)40-9-4)28(31(35)32(33)36)30(34)24-16-15-23(38-7-2)19-26(24)39-8-3/h10-19,29,34H,6-9H2,1-5H3/b30-28+
• InChIKey: BROFAPCPAYPEFU-SJCQXOIGSA-N
• XLogP: 6.08
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	6.08
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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108703774) is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(OC)c(OCC)c2)c(OCC)c1.

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

The InChIKey is BROFAPCPAYPEFU-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO7/c1-6-20-10-13-22(14-11-20)33-29(21-12-17-25(37-5)27(18-21)40-9-4)28(31(35)32(33)36)30(34)24-16-15-23(38-7-2)19-26(24)39-8-3/h10-19,29,34H,6-9H2,1-5H3/b30-28+.

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

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 545.63 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).