(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid

C25H24N4O5 — CID 143988006

About (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid

(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid (PubChem CID 143988006) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid.

Molecular Properties

• Compound Name: (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid
• PubChem CID: 143988006
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid
• SMILES: COc1cc(/C=C2\CCCN3C2=NOC3(C(=O)OO)c2ccccc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24N4O5/c1-17-15-28(16-26-17)21-11-10-18(14-22(21)32-2)13-19-7-6-12-29-23(19)27-34-25(29,24(30)33-31)20-8-4-3-5-9-20/h3-5,8-11,13-16,31H,6-7,12H2,1-2H3/b19-13+
• InChIKey: PHOFXDLHPBHLTC-CPNJWEJPSA-N
• XLogP: 3.88
• TPSA: 98.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid?

The IUPAC name of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid (CID 143988006) is (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid.

What is the SMILES notation for (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid?

The canonical SMILES for (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid is COc1cc(/C=C2\CCCN3C2=NOC3(C(=O)OO)c2ccccc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid?

The InChIKey is PHOFXDLHPBHLTC-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-17-15-28(16-26-17)21-11-10-18(14-22(21)32-2)13-19-7-6-12-29-23(19)27-34-25(29,24(30)33-31)20-8-4-3-5-9-20/h3-5,8-11,13-16,31H,6-7,12H2,1-2H3/b19-13+.

What are the key properties of (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid?

(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid is sourced from PubChem (CID 143988006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).