4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C28H27NO4 — CID 4626739

About 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4626739) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4626739
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)c1
• InChI: InChI=1S/C28H27NO4/c1-2-18-33-23-15-9-14-22(19-23)25-24(26(30)21-12-7-4-8-13-21)27(31)28(32)29(25)17-16-20-10-5-3-6-11-20/h3-15,19,25,30H,2,16-18H2,1H3
• InChIKey: YMINFZMMKUWKTQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.14
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 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 4626739) is 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)c1.

What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YMINFZMMKUWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-2-18-33-23-15-9-14-22(19-23)25-24(26(30)21-12-7-4-8-13-21)27(31)28(32)29(25)17-16-20-10-5-3-6-11-20/h3-15,19,25,30H,2,16-18H2,1H3.

What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4626739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).