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

C32H40N2O7 — CID 3250571

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

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 3250571) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 3250571
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCCCC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC
• InChI: InChI=1S/C32H40N2O7/c1-5-7-17-41-25-10-9-24(20-22(25)3)30(35)28-29(23-8-11-26(40-16-6-2)27(21-23)38-4)34(32(37)31(28)36)13-12-33-14-18-39-19-15-33/h6,8-11,20-21,29,35H,2,5,7,12-19H2,1,3-4H3
• InChIKey: YDIWWACENRSCIP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.50
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': 'isolated_alkene', '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-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 3250571) is 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCCCC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC.

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

The InChIKey is YDIWWACENRSCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-5-7-17-41-25-10-9-24(20-22(25)3)30(35)28-29(23-8-11-26(40-16-6-2)27(21-23)38-4)34(32(37)31(28)36)13-12-33-14-18-39-19-15-33/h6,8-11,20-21,29,35H,2,5,7,12-19H2,1,3-4H3.

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

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 564.68 g/mol, XLogP of 4.50, 13 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-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3250571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).