(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C29H28FNO4 — CID 108679566

About (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679566) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108679566
• Molecular Formula: C29H28FNO4
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.20
• IUPAC Name: (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C29H28FNO4/c1-5-35-23-8-6-7-22(16-23)31-26(20-11-9-19(10-12-20)17(2)3)25(28(33)29(31)34)27(32)21-13-14-24(30)18(4)15-21/h6-17,26,32H,5H2,1-4H3/b27-25+
• InChIKey: CYKDVZZFKOQODE-IMVLJIQESA-N
• XLogP: 6.28
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	6.28
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 (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679566) is (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccc(C(C)C)cc2)c1.

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

The InChIKey is CYKDVZZFKOQODE-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28FNO4/c1-5-35-23-8-6-7-22(16-23)31-26(20-11-9-19(10-12-20)17(2)3)25(28(33)29(31)34)27(32)21-13-14-24(30)18(4)15-21/h6-17,26,32H,5H2,1-4H3/b27-25+.

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

(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.54 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).