5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C30H38N2O6 — CID 3489008

About 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3489008) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3489008
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C30H38N2O6/c1-4-5-17-38-24-10-7-22(8-11-24)27-26(28(33)23-9-12-25(36-3)21(2)20-23)29(34)30(35)32(27)14-6-13-31-15-18-37-19-16-31/h7-12,20,27,33H,4-6,13-19H2,1-3H3
• InChIKey: PIDQFABQKQHDJL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.33
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': '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-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3489008) is 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

What is the InChIKey of 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is PIDQFABQKQHDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-4-5-17-38-24-10-7-22(8-11-24)27-26(28(33)23-9-12-25(36-3)21(2)20-23)29(34)30(35)32(27)14-6-13-31-15-18-37-19-16-31/h7-12,20,27,33H,4-6,13-19H2,1-3H3.

What are the key properties of 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 522.64 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3489008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).