(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C29H34N4O5 — CID 6314714

About (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6314714) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6314714
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C
• InChI: InChI=1S/C29H34N4O5/c1-4-37-24-18-22(6-7-23(24)38-17-10-20(2)3)26-25(27(34)21-8-11-30-12-9-21)28(35)29(36)33(26)15-5-14-32-16-13-31-19-32/h6-9,11-13,16,18-20,26,34H,4-5,10,14-15,17H2,1-3H3/b27-25+
• InChIKey: WMDDHBNBNXEIOB-IMVLJIQESA-N
• XLogP: 4.61
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.61
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 (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 6314714) is (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is WMDDHBNBNXEIOB-IMVLJIQESA-N. The full InChI is InChI=1S/C29H34N4O5/c1-4-37-24-18-22(6-7-23(24)38-17-10-20(2)3)26-25(27(34)21-8-11-30-12-9-21)28(35)29(36)33(26)15-5-14-32-16-13-31-19-32/h6-9,11-13,16,18-20,26,34H,4-5,10,14-15,17H2,1-3H3/b27-25+.

What are the key properties of (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 518.61 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6314714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).