(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

C32H36N2O5 — CID 108706892

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108706892) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108706892
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H36N2O5/c1-21(2)20-39-27-8-6-7-24(19-27)30(35)28-29(23-11-13-25(14-12-23)33(3)4)34(32(37)31(28)36)18-17-22-9-15-26(38-5)16-10-22/h6-16,19,21,29,35H,17-18,20H2,1-5H3/b30-28-
• InChIKey: UTCUMBALPWMMLW-HYOGKJQXSA-N
• XLogP: 5.46
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (CID 108706892) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is UTCUMBALPWMMLW-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-21(2)20-39-27-8-6-7-24(19-27)30(35)28-29(23-11-13-25(14-12-23)33(3)4)34(32(37)31(28)36)18-17-22-9-15-26(38-5)16-10-22/h6-16,19,21,29,35H,17-18,20H2,1-5H3/b30-28-.

What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 528.65 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108706892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).