(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H38N2O6 — CID 6295165

About (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6295165) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6295165
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)cc2)c(C)c1
• InChI: InChI=1S/C34H38N2O6/c1-3-19-41-28-13-14-29(24(2)22-28)32(37)30-31(36(34(39)33(30)38)16-15-35-17-20-40-21-18-35)26-9-11-27(12-10-26)42-23-25-7-5-4-6-8-25/h4-14,22,31,37H,3,15-21,23H2,1-2H3/b32-30+
• InChIKey: WVGIOSLQXHFLFN-NHQGMKOOSA-N
• XLogP: 5.12
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.12
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-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6295165) is (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)cc2)c(C)c1.

What is the InChIKey of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WVGIOSLQXHFLFN-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-3-19-41-28-13-14-29(24(2)22-28)32(37)30-31(36(34(39)33(30)38)16-15-35-17-20-40-21-18-35)26-9-11-27(12-10-26)42-23-25-7-5-4-6-8-25/h4-14,22,31,37H,3,15-21,23H2,1-2H3/b32-30+.

What are the key properties of (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 570.69 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).