(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C28H33NO8 — CID 108704888

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108704888) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 108704888
• Molecular Formula: C28H33NO8
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.22
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC(C)C)ccc1OC
• InChI: InChI=1S/C28H33NO8/c1-5-34-22-15-18(7-9-20(22)33-4)25-24(27(31)28(32)29(25)11-6-12-35-17(2)3)26(30)19-8-10-21-23(16-19)37-14-13-36-21/h7-10,15-17,25,30H,5-6,11-14H2,1-4H3/b26-24+
• InChIKey: MZLWOXAESIALQZ-SHHOIMCASA-N
• XLogP: 4.10
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108704888) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC(C)C)ccc1OC.

What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The InChIKey is MZLWOXAESIALQZ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H33NO8/c1-5-34-22-15-18(7-9-20(22)33-4)25-24(27(31)28(32)29(25)11-6-12-35-17(2)3)26(30)19-8-10-21-23(16-19)37-14-13-36-21/h7-10,15-17,25,30H,5-6,11-14H2,1-4H3/b26-24+.

What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 511.57 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).