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

C31H34N2O5 — CID 23876844

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

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 23876844) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 23876844
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2cccc(Oc3ccccc3)c2)c(C)c1
• InChI: InChI=1S/C31H34N2O5/c1-5-37-24-15-16-26(21(2)19-24)29(34)27-28(33(31(36)30(27)35)18-10-17-32(3)4)22-11-9-14-25(20-22)38-23-12-7-6-8-13-23/h6-9,11-16,19-20,28,34H,5,10,17-18H2,1-4H3/b29-27-
• InChIKey: FAYVRPUCDCFOMF-OHYPFYFLSA-N
• XLogP: 5.56
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.56
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-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 23876844) is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

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

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

The InChIKey is FAYVRPUCDCFOMF-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-5-37-24-15-16-26(21(2)19-24)29(34)27-28(33(31(36)30(27)35)18-10-17-32(3)4)22-11-9-14-25(20-22)38-23-12-7-6-8-13-23/h6-9,11-16,19-20,28,34H,5,10,17-18H2,1-4H3/b29-27-.

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

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23876844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).