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

C31H31N3O4 — CID 6188802

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

(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 6188802) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is (4E)-5-(4-butoxyphenyl)-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-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6188802
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C31H31N3O4/c1-3-4-20-38-24-15-13-23(14-16-24)28-26(29(35)27-21(2)32-25-12-8-9-18-33(25)27)30(36)31(37)34(28)19-17-22-10-6-5-7-11-22/h5-16,18,28,35H,3-4,17,19-20H2,1-2H3/b29-26+
• InChIKey: FCRKCYVGEPFDTF-PBBVDAKRSA-N
• XLogP: 5.49
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.49
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 (4E)-5-(4-butoxyphenyl)-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-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 6188802) is (4E)-5-(4-butoxyphenyl)-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-butoxyphenyl)-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-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is FCRKCYVGEPFDTF-PBBVDAKRSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-3-4-20-38-24-15-13-23(14-16-24)28-26(29(35)27-21(2)32-25-12-8-9-18-33(25)27)30(36)31(37)34(28)19-17-22-10-6-5-7-11-22/h5-16,18,28,35H,3-4,17,19-20H2,1-2H3/b29-26+.

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

(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 509.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6188802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).