5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C31H42N2O6 — CID 5117166

About 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 5117166) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 5117166
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3cccc(OCC)c3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C31H42N2O6/c1-6-10-19-39-25-16-15-22(21-26(25)37-5)28-27(29(34)23-13-11-14-24(20-23)38-9-4)30(35)31(36)33(28)18-12-17-32(7-2)8-3/h11,13-16,20-21,28,34H,6-10,12,17-19H2,1-5H3
• InChIKey: ICFASFFIDZDCMZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 5117166) is 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3cccc(OCC)c3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

What is the InChIKey of 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is ICFASFFIDZDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-6-10-19-39-25-16-15-22(21-26(25)37-5)28-27(29(34)23-13-11-14-24(20-23)38-9-4)30(35)31(36)33(28)18-12-17-32(7-2)8-3/h11,13-16,20-21,28,34H,6-10,12,17-19H2,1-5H3.

What are the key properties of 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 538.69 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5117166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).