(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H29BrN2O4 — CID 6157697

About (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6157697) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6157697
• Molecular Formula: C25H29BrN2O4
• Molecular Weight: 501.42 g/mol
• Exact Mass: 500.13
• IUPAC Name: (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccc(Br)cc1
• InChI: InChI=1S/C25H29BrN2O4/c1-4-27(5-2)14-7-15-28-22(17-10-12-19(26)13-11-17)21(24(30)25(28)31)23(29)18-8-6-9-20(16-18)32-3/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21+
• InChIKey: SMYVOZLWIMYBLL-XTQSDGFTSA-N
• XLogP: 4.61
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	4.61
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)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6157697) is (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccc(Br)cc1.

What is the InChIKey of (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is SMYVOZLWIMYBLL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-4-27(5-2)14-7-15-28-22(17-10-12-19(26)13-11-17)21(24(30)25(28)31)23(29)18-8-6-9-20(16-18)32-3/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21+.

What are the key properties of (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 501.42 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6157697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).