(4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C24H25BrN2O5 — CID 41039921

About (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 41039921) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 41039921
• Molecular Formula: C24H25BrN2O5
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.09
• IUPAC Name: (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C24H25BrN2O5/c1-26(2)10-3-11-27-21(15-4-7-17(25)8-5-15)20(23(29)24(27)30)22(28)16-6-9-18-19(14-16)32-13-12-31-18/h4-9,14,21,28H,3,10-13H2,1-2H3/b22-20+/t21-/m1/s1
• InChIKey: IIFDMAOMUUYXER-JBCNATCCSA-N
• XLogP: 3.59
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	3.59
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 (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 41039921) is (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1.

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

The InChIKey is IIFDMAOMUUYXER-JBCNATCCSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-26(2)10-3-11-27-21(15-4-7-17(25)8-5-15)20(23(29)24(27)30)22(28)16-6-9-18-19(14-16)32-13-12-31-18/h4-9,14,21,28H,3,10-13H2,1-2H3/b22-20+/t21-/m1/s1.

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

(4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 501.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 41039921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).