5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C30H33N5O5 — CID 4695927

About 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4695927) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4695927
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC
• InChI: InChI=1S/C30H33N5O5/c1-4-5-17-40-22-11-10-21(18-23(22)39-3)27-25(28(36)26-20(2)32-24-9-6-7-14-34(24)26)29(37)30(38)35(27)15-8-13-33-16-12-31-19-33/h6-7,9-12,14,16,18-19,27,36H,4-5,8,13,15,17H2,1-3H3
• InChIKey: NVCRHKULXJTMFB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 111.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 4695927) is 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC.

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

The InChIKey is NVCRHKULXJTMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-4-5-17-40-22-11-10-21(18-23(22)39-3)27-25(28(36)26-20(2)32-24-9-6-7-14-34(24)26)29(37)30(38)35(27)15-8-13-33-16-12-31-19-33/h6-7,9-12,14,16,18-19,27,36H,4-5,8,13,15,17H2,1-3H3.

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

5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 543.62 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4695927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).