5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione

C26H30BrN3O4 — CID 73260309

About 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 73260309) has the molecular formula C26H30BrN3O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 73260309
• Molecular Formula: C26H30BrN3O4
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.14
• IUPAC Name: 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCNCC3)C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H30BrN3O4/c1-17(2)34-21-9-5-19(6-10-21)24(31)22-23(18-3-7-20(27)8-4-18)30(26(33)25(22)32)16-15-29-13-11-28-12-14-29/h3-10,17,23,28,31H,11-16H2,1-2H3
• InChIKey: JSWOTTFHYHVVGQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	3.56
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 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione (CID 73260309) is 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCNCC3)C2c2ccc(Br)cc2)cc1.

What is the InChIKey of 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is JSWOTTFHYHVVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O4/c1-17(2)34-21-9-5-19(6-10-21)24(31)22-23(18-3-7-20(27)8-4-18)30(26(33)25(22)32)16-15-29-13-11-28-12-14-29/h3-10,17,23,28,31H,11-16H2,1-2H3.

What are the key properties of 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione?

5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 528.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73260309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).