5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C23H22Cl2N2O5 — CID 3672027

About 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 3672027) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 3672027
• Molecular Formula: C23H22Cl2N2O5
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.09
• IUPAC Name: 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• SMILES: CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H22Cl2N2O5/c1-26(2)7-8-27-20(13-3-5-15(24)16(25)11-13)19(22(29)23(27)30)21(28)14-4-6-17-18(12-14)32-10-9-31-17/h3-6,11-12,20,28H,7-10H2,1-2H3
• InChIKey: BJNUGLDWAMWZBX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	3.75
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 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 3672027) is 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The InChIKey is BJNUGLDWAMWZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-26(2)7-8-27-20(13-3-5-15(24)16(25)11-13)19(22(29)23(27)30)21(28)14-4-6-17-18(12-14)32-10-9-31-17/h3-6,11-12,20,28H,7-10H2,1-2H3.

What are the key properties of 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 477.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3672027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).