(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C30H40N2O4 — CID 6121169

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 6121169) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 6121169
• Molecular Formula: C30H40N2O4
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.30
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H40N2O4/c1-7-8-19-36-24-12-9-11-22(20-24)27(33)25-26(21-13-15-23(16-14-21)30(2,3)4)32(29(35)28(25)34)18-10-17-31(5)6/h9,11-16,20,26,33H,7-8,10,17-19H2,1-6H3/b27-25+
• InChIKey: DXDCNPFHAWYVIJ-IMVLJIQESA-N
• XLogP: 5.54
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 6121169) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The InChIKey is DXDCNPFHAWYVIJ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H40N2O4/c1-7-8-19-36-24-12-9-11-22(20-24)27(33)25-26(21-13-15-23(16-14-21)30(2,3)4)32(29(35)28(25)34)18-10-17-31(5)6/h9,11-16,20,26,33H,7-8,10,17-19H2,1-6H3/b27-25+.

What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 492.66 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6121169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).