(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione

C26H20ClNO6 — CID 108676030

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108676030) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108676030
• Molecular Formula: C26H20ClNO6
• Molecular Weight: 477.90 g/mol
• Exact Mass: 477.10
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H20ClNO6/c1-2-32-19-5-3-4-15(12-19)23-22(24(29)16-6-11-20-21(13-16)34-14-33-20)25(30)26(31)28(23)18-9-7-17(27)8-10-18/h3-13,23,29H,2,14H2,1H3/b24-22-
• InChIKey: IGEGJFFPZZATNM-GYHWCHFESA-N
• XLogP: 5.09
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.90
LogP ≤ 5	5.09
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 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108676030) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(Cl)cc2)c1.

What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is IGEGJFFPZZATNM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H20ClNO6/c1-2-32-19-5-3-4-15(12-19)23-22(24(29)16-6-11-20-21(13-16)34-14-33-20)25(30)26(31)28(23)18-9-7-17(27)8-10-18/h3-13,23,29H,2,14H2,1H3/b24-22-.

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).