(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C31H42N2O5 — CID 108694166

About (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108694166) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108694166
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(OCC(C)C)c2)cc1C(C)C
• InChI: InChI=1S/C31H42N2O5/c1-8-37-26-14-13-23(18-25(26)21(4)5)29(34)27-28(22-11-9-12-24(17-22)38-19-20(2)3)33(31(36)30(27)35)16-10-15-32(6)7/h9,11-14,17-18,20-21,28,34H,8,10,15-16,19H2,1-7H3/b29-27+
• InChIKey: FWSATSFFHYAIOK-ORIPQNMZSA-N
• XLogP: 5.62
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108694166) is (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(OCC(C)C)c2)cc1C(C)C.

What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is FWSATSFFHYAIOK-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-8-37-26-14-13-23(18-25(26)21(4)5)29(34)27-28(22-11-9-12-24(17-22)38-19-20(2)3)33(31(36)30(27)35)16-10-15-32(6)7/h9,11-14,17-18,20-21,28,34H,8,10,15-16,19H2,1-7H3/b29-27+.

What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 522.69 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).