(5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C27H33BrN2O4 — CID 40922469

About (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 40922469) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 40922469
• Molecular Formula: C27H33BrN2O4
• Molecular Weight: 529.48 g/mol
• Exact Mass: 528.16
• IUPAC Name: (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1
• InChI: InChI=1S/C27H33BrN2O4/c1-5-6-15-34-21-11-12-22(18(2)16-21)25(31)23-24(19-9-7-10-20(28)17-19)30(27(33)26(23)32)14-8-13-29(3)4/h7,9-12,16-17,24,31H,5-6,8,13-15H2,1-4H3/t24-/m1/s1
• InChIKey: GNPCLJMWOBLQAC-XMMPIXPASA-N
• XLogP: 5.31
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	5.31
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': 'Aliphatic_long_chain', '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 (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 40922469) is (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1.

What is the InChIKey of (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The InChIKey is GNPCLJMWOBLQAC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-5-6-15-34-21-11-12-22(18(2)16-21)25(31)23-24(19-9-7-10-20(28)17-19)30(27(33)26(23)32)14-8-13-29(3)4/h7,9-12,16-17,24,31H,5-6,8,13-15H2,1-4H3/t24-/m1/s1.

What are the key properties of (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

(5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 529.48 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 40922469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).