4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C37H44N2O7 — CID 5168435

About 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 5168435) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 5168435
• Molecular Formula: C37H44N2O7
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.31
• IUPAC Name: 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OCc3ccccc3)c(OC)c2)cc1C
• InChI: InChI=1S/C37H44N2O7/c1-4-5-20-45-30-14-13-29(23-26(30)2)35(40)33-34(39(37(42)36(33)41)17-9-16-38-18-21-44-22-19-38)28-12-15-31(32(24-28)43-3)46-25-27-10-7-6-8-11-27/h6-8,10-15,23-24,34,40H,4-5,9,16-22,25H2,1-3H3
• InChIKey: BWKNTICYKOLNQY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	5.91
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': '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 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 5168435) is 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OCc3ccccc3)c(OC)c2)cc1C.

What is the InChIKey of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is BWKNTICYKOLNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-4-5-20-45-30-14-13-29(23-26(30)2)35(40)33-34(39(37(42)36(33)41)17-9-16-38-18-21-44-22-19-38)28-12-15-31(32(24-28)43-3)46-25-27-10-7-6-8-11-27/h6-8,10-15,23-24,34,40H,4-5,9,16-22,25H2,1-3H3.

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

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 628.77 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5168435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).