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

C30H29N3O5 — CID 6188791

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

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 6188791) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6188791
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCc2ccccc2)cc1OC
• InChI: InChI=1S/C30H29N3O5/c1-4-38-22-14-13-21(18-23(22)37-3)27-25(28(34)26-19(2)31-24-12-8-9-16-32(24)26)29(35)30(36)33(27)17-15-20-10-6-5-7-11-20/h5-14,16,18,27,34H,4,15,17H2,1-3H3/b28-25+
• InChIKey: OBWUOFWMOHPZHA-AZPGRJICSA-N
• XLogP: 4.71
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.71
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 (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 6188791) is (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCc2ccccc2)cc1OC.

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

The InChIKey is OBWUOFWMOHPZHA-AZPGRJICSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-4-38-22-14-13-21(18-23(22)37-3)27-25(28(34)26-19(2)31-24-12-8-9-16-32(24)26)29(35)30(36)33(27)17-15-20-10-6-5-7-11-20/h5-14,16,18,27,34H,4,15,17H2,1-3H3/b28-25+.

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

(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 511.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6188791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).