4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H29N3O4 — CID 4696074

About 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4696074) has the molecular formula C34H29N3O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4696074
• Molecular Formula: C34H29N3O4
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCc2ccccc2)C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C34H29N3O4/c1-23-30(36-19-9-8-17-28(36)35-23)32(38)29-31(37(34(40)33(29)39)20-18-24-11-4-2-5-12-24)26-15-10-16-27(21-26)41-22-25-13-6-3-7-14-25/h2-17,19,21,31,38H,18,20,22H2,1H3
• InChIKey: JPLMWGNQBHHOHJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.89
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4696074) is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCc2ccccc2)C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JPLMWGNQBHHOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O4/c1-23-30(36-19-9-8-17-28(36)35-23)32(38)29-31(37(34(40)33(29)39)20-18-24-11-4-2-5-12-24)26-15-10-16-27(21-26)41-22-25-13-6-3-7-14-25/h2-17,19,21,31,38H,18,20,22H2,1H3.

What are the key properties of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 543.62 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4696074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).