(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C25H28N2O7 — CID 6221021

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 6221021) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 6221021
• Molecular Formula: C25H28N2O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.19
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN(C)C)c1OC
• InChI: InChI=1S/C25H28N2O7/c1-26(2)11-6-12-27-21(16-7-5-8-18(31-3)24(16)32-4)20(23(29)25(27)30)22(28)15-9-10-17-19(13-15)34-14-33-17/h5,7-10,13,21,28H,6,11-12,14H2,1-4H3/b22-20+
• InChIKey: YSQGMZHKJGCHSZ-LSDHQDQOSA-N
• XLogP: 2.81
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.81
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-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 6221021) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCN(C)C)c1OC.

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

The InChIKey is YSQGMZHKJGCHSZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-26(2)11-6-12-27-21(16-7-5-8-18(31-3)24(16)32-4)20(23(29)25(27)30)22(28)15-9-10-17-19(13-15)34-14-33-17/h5,7-10,13,21,28H,6,11-12,14H2,1-4H3/b22-20+.

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

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 468.51 g/mol, XLogP of 2.81, 8 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-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6221021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).