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

C23H18BrNO4S — CID 146023780

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

(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023780) has the molecular formula C23H18BrNO4S and a molecular weight of 484.37 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 146023780
• Molecular Formula: C23H18BrNO4S
• Molecular Weight: 484.37 g/mol
• Exact Mass: 483.01
• IUPAC Name: (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C23H18BrNO4S/c1-29-17-5-2-4-15(12-17)21(26)19-20(14-7-9-16(24)10-8-14)25(23(28)22(19)27)13-18-6-3-11-30-18/h2-12,20,26H,13H2,1H3/b21-19+
• InChIKey: YIINJFNWFGLSIV-XUTLUUPISA-N
• XLogP: 5.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.37
LogP ≤ 5	5.14
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)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023780) is (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccc(Br)cc2)c1.

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

The InChIKey is YIINJFNWFGLSIV-XUTLUUPISA-N. The full InChI is InChI=1S/C23H18BrNO4S/c1-29-17-5-2-4-15(12-17)21(26)19-20(14-7-9-16(24)10-8-14)25(23(28)22(19)27)13-18-6-3-11-30-18/h2-12,20,26H,13H2,1H3/b21-19+.

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

(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 484.37 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).