(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C26H28BrNO5 — CID 27303610

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 27303610) has the molecular formula C26H28BrNO5 and a molecular weight of 514.42 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 27303610
• Molecular Formula: C26H28BrNO5
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.12
• IUPAC Name: (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1
• InChI: InChI=1S/C26H28BrNO5/c1-2-3-14-32-20-12-8-17(9-13-20)23-22(24(29)18-6-10-19(27)11-7-18)25(30)26(31)28(23)16-21-5-4-15-33-21/h6-13,21,23,29H,2-5,14-16H2,1H3/t21-,23-/m1/s1
• InChIKey: KYGBBVKAMDQWGM-FYYLOGMGSA-N
• XLogP: 5.23
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	5.23
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)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 27303610) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1.

What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The InChIKey is KYGBBVKAMDQWGM-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H28BrNO5/c1-2-3-14-32-20-12-8-17(9-13-20)23-22(24(29)18-6-10-19(27)11-7-18)25(30)26(31)28(23)16-21-5-4-15-33-21/h6-13,21,23,29H,2-5,14-16H2,1H3/t21-,23-/m1/s1.

What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 514.42 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 27303610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).