(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C29H28N2O7 — CID 108705774

About (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108705774) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108705774
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccc(N(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C29H28N2O7/c1-30(2)18-7-5-17(6-8-18)26-25(27(32)21-11-10-20(35-3)16-23(21)36-4)28(33)29(34)31(26)19-9-12-22-24(15-19)38-14-13-37-22/h5-12,15-16,26,32H,13-14H2,1-4H3/b27-25+
• InChIKey: XMJZCPOUUYOSFX-IMVLJIQESA-N
• XLogP: 4.17
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.17
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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108705774) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccc(N(C)C)cc2)c(OC)c1.

What is the InChIKey of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is XMJZCPOUUYOSFX-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O7/c1-30(2)18-7-5-17(6-8-18)26-25(27(32)21-11-10-20(35-3)16-23(21)36-4)28(33)29(34)31(26)19-9-12-22-24(15-19)38-14-13-37-22/h5-12,15-16,26,32H,13-14H2,1-4H3/b27-25+.

What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 516.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).