5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C32H33N3O4 — CID 4704440

About 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 4704440) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 4704440
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCc2ccccc2)c1
• InChI: InChI=1S/C32H33N3O4/c1-4-5-19-39-25-15-9-14-24(20-25)28-26(29(36)27-22(3)34-17-10-11-21(2)31(34)33-27)30(37)32(38)35(28)18-16-23-12-7-6-8-13-23/h6-15,17,20,28,36H,4-5,16,18-19H2,1-3H3
• InChIKey: VNZWOJSGFOAWBC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 4704440) is 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCc2ccccc2)c1.

What is the InChIKey of 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is VNZWOJSGFOAWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-4-5-19-39-25-15-9-14-24(20-25)28-26(29(36)27-22(3)34-17-10-11-21(2)31(34)33-27)30(37)32(38)35(28)18-16-23-12-7-6-8-13-23/h6-15,17,20,28,36H,4-5,16,18-19H2,1-3H3.

What are the key properties of 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 523.63 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-butoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).