4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C32H27N3O5 — CID 4704289

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4704289) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4704289
• Molecular Formula: C32H27N3O5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(Cc4ccco4)C3c3cccc(OCc4ccccc4)c3)nc12
• InChI: InChI=1S/C32H27N3O5/c1-20-9-7-15-34-21(2)27(33-31(20)34)29(36)26-28(35(32(38)30(26)37)18-25-14-8-16-39-25)23-12-6-13-24(17-23)40-19-22-10-4-3-5-11-22/h3-17,28,36H,18-19H2,1-2H3
• InChIKey: GISAWWWRFKRGHZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 97.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4704289) is 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(Cc4ccco4)C3c3cccc(OCc4ccccc4)c3)nc12.

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

The InChIKey is GISAWWWRFKRGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-9-7-15-34-21(2)27(33-31(20)34)29(36)26-28(35(32(38)30(26)37)18-25-14-8-16-39-25)23-12-6-13-24(17-23)40-19-22-10-4-3-5-11-22/h3-17,28,36H,18-19H2,1-2H3.

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 533.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).