(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione

C29H29NO4 — CID 108618846

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108618846) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
• PubChem CID: 108618846
• Molecular Formula: C29H29NO4
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.21
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2cccc(C)c2)cc1C(C)C
• InChI: InChI=1S/C29H29NO4/c1-5-34-24-15-14-21(17-23(24)18(2)3)27(31)25-26(20-11-9-10-19(4)16-20)30(29(33)28(25)32)22-12-7-6-8-13-22/h6-18,26,31H,5H2,1-4H3/b27-25-
• InChIKey: XAWLEWPLFFNLPL-RFBIWTDZSA-N
• XLogP: 6.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108618846) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2cccc(C)c2)cc1C(C)C.

What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione?

The InChIKey is XAWLEWPLFFNLPL-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO4/c1-5-34-24-15-14-21(17-23(24)18(2)3)27(31)25-26(20-11-9-10-19(4)16-20)30(29(33)28(25)32)22-12-7-6-8-13-22/h6-18,26,31H,5H2,1-4H3/b27-25-.

What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108618846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).