(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione

C28H35NO6 — CID 108636320

About (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108636320) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108636320
• Molecular Formula: C28H35NO6
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.25
• IUPAC Name: (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C28H35NO6/c1-8-12-29-25(18-10-11-21(35-9-2)23(14-18)34-7)24(27(31)28(29)32)26(30)20-15-19(16(3)4)22(33-6)13-17(20)5/h10-11,13-16,25,30H,8-9,12H2,1-7H3/b26-24+
• InChIKey: MZQALQZLSHOQLV-SHHOIMCASA-N
• XLogP: 5.37
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 108636320) is (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(OCC)c(OC)c1.

What is the InChIKey of (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?

The InChIKey is MZQALQZLSHOQLV-SHHOIMCASA-N. The full InChI is InChI=1S/C28H35NO6/c1-8-12-29-25(18-10-11-21(35-9-2)23(14-18)34-7)24(27(31)28(29)32)26(30)20-15-19(16(3)4)22(33-6)13-17(20)5/h10-11,13-16,25,30H,8-9,12H2,1-7H3/b26-24+.

What are the key properties of (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione?

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).