(4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C24H25NO7 — CID 108665099

About (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108665099) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108665099
• Molecular Formula: C24H25NO7
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.16
• IUPAC Name: (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)C1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25NO7/c1-14-12-16(5-6-17(14)30-3)22(26)20-21(25(8-9-29-2)24(28)23(20)27)15-4-7-18-19(13-15)32-11-10-31-18/h4-7,12-13,21,26H,8-11H2,1-3H3/b22-20+
• InChIKey: IIHMFSKVVNDZJN-LSDHQDQOSA-N
• XLogP: 2.84
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	2.84
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)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108665099) is (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)C1c1ccc2c(c1)OCCO2.

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

The InChIKey is IIHMFSKVVNDZJN-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H25NO7/c1-14-12-16(5-6-17(14)30-3)22(26)20-21(25(8-9-29-2)24(28)23(20)27)15-4-7-18-19(13-15)32-11-10-31-18/h4-7,12-13,21,26H,8-11H2,1-3H3/b22-20+.

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

(4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 439.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).