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

C36H42N2O7 — CID 3253818

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

4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 3253818) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 3253818
• Molecular Formula: C36H42N2O7
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.30
• IUPAC Name: 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)c(OC)c2)c(C)c1
• InChI: InChI=1S/C36H42N2O7/c1-4-5-19-44-28-12-13-29(25(2)22-28)34(39)32-33(38(36(41)35(32)40)16-15-37-17-20-43-21-18-37)27-11-14-30(31(23-27)42-3)45-24-26-9-7-6-8-10-26/h6-14,22-23,33,39H,4-5,15-21,24H2,1-3H3
• InChIKey: YSCMVTJRXQATEL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	5.52
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-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 3253818) is 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)c(OC)c2)c(C)c1.

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

The InChIKey is YSCMVTJRXQATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-4-5-19-44-28-12-13-29(25(2)22-28)34(39)32-33(38(36(41)35(32)40)16-15-37-17-20-43-21-18-37)27-11-14-30(31(23-27)42-3)45-24-26-9-7-6-8-10-26/h6-14,22-23,33,39H,4-5,15-21,24H2,1-3H3.

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

4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 614.74 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3253818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).