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

C31H31N3O6 — CID 5270387

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 5270387) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 5270387
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H31N3O6/c1-4-39-24-18-22(13-14-23(24)40-19-21-10-6-5-7-11-21)28-26(30(36)31(37)34(28)16-17-38-3)29(35)27-20(2)32-25-12-8-9-15-33(25)27/h5-15,18,28,35H,4,16-17,19H2,1-3H3
• InChIKey: WHRZHLVEQDAJHR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 5270387) is 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1.

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

The InChIKey is WHRZHLVEQDAJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-4-39-24-18-22(13-14-23(24)40-19-21-10-6-5-7-11-21)28-26(30(36)31(37)34(28)16-17-38-3)29(35)27-20(2)32-25-12-8-9-15-33(25)27/h5-15,18,28,35H,4,16-17,19H2,1-3H3.

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 541.60 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).