4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C26H31BrN2O5 — CID 73263890

About 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 73263890) has the molecular formula C26H31BrN2O5 and a molecular weight of 531.45 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 73263890
• Molecular Formula: C26H31BrN2O5
• Molecular Weight: 531.45 g/mol
• Exact Mass: 530.14
• IUPAC Name: 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3cc(Br)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)cc1
• InChI: InChI=1S/C26H31BrN2O5/c1-4-28(5-2)14-7-15-29-23(17-8-11-19(12-9-17)34-6-3)22(25(32)26(29)33)24(31)20-16-18(27)10-13-21(20)30/h8-13,16,23,30-31H,4-7,14-15H2,1-3H3
• InChIKey: UEMOMLQRZXMRIU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 73263890) is 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3cc(Br)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)cc1.

What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UEMOMLQRZXMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O5/c1-4-28(5-2)14-7-15-29-23(17-8-11-19(12-9-17)34-6-3)22(25(32)26(29)33)24(31)20-16-18(27)10-13-21(20)30/h8-13,16,23,30-31H,4-7,14-15H2,1-3H3.

What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?

4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 531.45 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73263890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).