(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H25NO8 — CID 108703544

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108703544) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108703544
• Molecular Formula: C28H25NO8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.16
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2cccc(OC)c2)ccc1OC
• InChI: InChI=1S/C28H25NO8/c1-4-35-22-12-16(8-10-20(22)34-3)25-24(26(30)17-9-11-21-23(13-17)37-15-36-21)27(31)28(32)29(25)18-6-5-7-19(14-18)33-2/h5-14,25,30H,4,15H2,1-3H3/b26-24+
• InChIKey: TVTKODDTAILNAS-SHHOIMCASA-N
• XLogP: 4.46
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.46
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108703544) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2cccc(OC)c2)ccc1OC.

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

The InChIKey is TVTKODDTAILNAS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO8/c1-4-35-22-12-16(8-10-20(22)34-3)25-24(26(30)17-9-11-21-23(13-17)37-15-36-21)27(31)28(32)29(25)18-6-5-7-19(14-18)33-2/h5-14,25,30H,4,15H2,1-3H3/b26-24+.

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

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).