5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C33H44N2O7 — CID 5199334

About 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5199334) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 5199334
• Molecular Formula: C33H44N2O7
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCCCC)c(OC)c2)c(C)c1
• InChI: InChI=1S/C33H44N2O7/c1-5-7-17-41-25-10-11-26(23(3)21-25)31(36)29-30(24-9-12-27(28(22-24)39-4)42-18-8-6-2)35(33(38)32(29)37)14-13-34-15-19-40-20-16-34/h9-12,21-22,30,36H,5-8,13-20H2,1-4H3
• InChIKey: NWAWYKSKDXBFAI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.12
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 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5199334) is 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCCCC)c(OC)c2)c(C)c1.

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

The InChIKey is NWAWYKSKDXBFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-5-7-17-41-25-10-11-26(23(3)21-25)31(36)29-30(24-9-12-27(28(22-24)39-4)42-18-8-6-2)35(33(38)32(29)37)14-13-34-15-19-40-20-16-34/h9-12,21-22,30,36H,5-8,13-20H2,1-4H3.

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

5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 580.72 g/mol, XLogP of 5.12, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5199334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).