(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C24H26BrClN2O4 — CID 98387337

About (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 98387337) has the molecular formula C24H26BrClN2O4 and a molecular weight of 521.84 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 98387337
• Molecular Formula: C24H26BrClN2O4
• Molecular Weight: 521.84 g/mol
• Exact Mass: 520.08
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl
• InChI: InChI=1S/C24H26BrClN2O4/c1-4-32-19-10-9-16(14-18(19)26)22(29)20-21(15-7-5-8-17(25)13-15)28(24(31)23(20)30)12-6-11-27(2)3/h5,7-10,13-14,21,29H,4,6,11-12H2,1-3H3/b22-20+/t21-/m0/s1
• InChIKey: FCNPSIPUGBQHDR-MRJHHRETSA-N
• XLogP: 4.87
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.84
LogP ≤ 5	4.87
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 (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 98387337) is (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1Cl.

What is the InChIKey of (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The InChIKey is FCNPSIPUGBQHDR-MRJHHRETSA-N. The full InChI is InChI=1S/C24H26BrClN2O4/c1-4-32-19-10-9-16(14-18(19)26)22(29)20-21(15-7-5-8-17(25)13-15)28(24(31)23(20)30)12-6-11-27(2)3/h5,7-10,13-14,21,29H,4,6,11-12H2,1-3H3/b22-20+/t21-/m0/s1.

What are the key properties of (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 521.84 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98387337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).