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

C26H19Cl2NO5 — CID 4678372

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

1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 4678372) has the molecular formula C26H19Cl2NO5 and a molecular weight of 496.35 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4678372
• Molecular Formula: C26H19Cl2NO5
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.06
• IUPAC Name: 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccccc2)C(c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H19Cl2NO5/c27-18-8-6-16(12-19(18)28)23-22(24(30)17-7-9-20-21(13-17)34-11-10-33-20)25(31)26(32)29(23)14-15-4-2-1-3-5-15/h1-9,12-13,23,30H,10-11,14H2
• InChIKey: VNWUOLBHFDUFTF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 4678372) is 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)C(c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc2c(c1)OCCO2.

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

The InChIKey is VNWUOLBHFDUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2NO5/c27-18-8-6-16(12-19(18)28)23-22(24(30)17-7-9-20-21(13-17)34-11-10-33-20)25(31)26(32)29(23)14-15-4-2-1-3-5-15/h1-9,12-13,23,30H,10-11,14H2.

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

1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 496.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4678372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).