(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C29H27NO6 — CID 108598186

About (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598186) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 108598186
• Molecular Formula: C29H27NO6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C29H27NO6/c1-17(2)21-15-19(9-11-22(21)34-3)27(31)25-26(18-7-5-4-6-8-18)30(29(33)28(25)32)20-10-12-23-24(16-20)36-14-13-35-23/h4-12,15-17,26,31H,13-14H2,1-3H3/b27-25+
• InChIKey: ICTNXMUQFKNIKZ-IMVLJIQESA-N
• XLogP: 5.22
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.22
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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598186) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccccc2)cc1C(C)C.

What is the InChIKey of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The InChIKey is ICTNXMUQFKNIKZ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO6/c1-17(2)21-15-19(9-11-22(21)34-3)27(31)25-26(18-7-5-4-6-8-18)30(29(33)28(25)32)20-10-12-23-24(16-20)36-14-13-35-23/h4-12,15-17,26,31H,13-14H2,1-3H3/b27-25+.

What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 485.54 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).