(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C32H36N2O5 — CID 126477494

About (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 126477494) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 126477494
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(Oc3ccccc3)c2)c(C)c1
• InChI: InChI=1S/C32H36N2O5/c1-5-33(6-2)18-19-34-29(23-12-11-15-26(21-23)39-24-13-9-8-10-14-24)28(31(36)32(34)37)30(35)27-17-16-25(38-7-3)20-22(27)4/h8-17,20-21,29,35H,5-7,18-19H2,1-4H3/b30-28-
• InChIKey: KPCWFVILQVCQCQ-HYOGKJQXSA-N
• XLogP: 5.95
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.95
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 (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 126477494) is (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(Oc3ccccc3)c2)c(C)c1.

What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KPCWFVILQVCQCQ-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-5-33(6-2)18-19-34-29(23-12-11-15-26(21-23)39-24-13-9-8-10-14-24)28(31(36)32(34)37)30(35)27-17-16-25(38-7-3)20-22(27)4/h8-17,20-21,29,35H,5-7,18-19H2,1-4H3/b30-28-.

What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.65 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126477494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).