1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

C33H46N2O6 — CID 4149451

About 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4149451) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4149451
• Molecular Formula: C33H46N2O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.34
• IUPAC Name: 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C33H46N2O6/c1-6-10-11-22-41-27-18-15-25(23-28(27)39-5)30-29(31(36)24-13-16-26(17-14-24)40-21-7-2)32(37)33(38)35(30)20-12-19-34(8-3)9-4/h13-18,23,30,36H,6-12,19-22H2,1-5H3
• InChIKey: SRSBAPIVZMCBDE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	6.21
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 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4149451) is 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SRSBAPIVZMCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-6-10-11-22-41-27-18-15-25(23-28(27)39-5)30-29(31(36)24-13-16-26(17-14-24)40-21-7-2)32(37)33(38)35(30)20-12-19-34(8-3)9-4/h13-18,23,30,36H,6-12,19-22H2,1-5H3.

What are the key properties of 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 566.74 g/mol, XLogP of 6.21, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4149451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).