(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C32H36N2O6 — CID 108706557

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108706557) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108706557
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)c(OCC)c1
• InChI: InChI=1S/C32H36N2O6/c1-7-38-25-17-18-26(27(19-25)39-8-2)30(35)28-29(21-9-11-22(12-10-21)33(5)6)34(32(37)31(28)36)23-13-15-24(16-14-23)40-20(3)4/h9-20,29,35H,7-8H2,1-6H3/b30-28-
• InChIKey: UIRZFKVAKCAYRE-HYOGKJQXSA-N
• XLogP: 5.96
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.96
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108706557) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)c(OCC)c1.

What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UIRZFKVAKCAYRE-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-7-38-25-17-18-26(27(19-25)39-8-2)30(35)28-29(21-9-11-22(12-10-21)33(5)6)34(32(37)31(28)36)23-13-15-24(16-14-23)40-20(3)4/h9-20,29,35H,7-8H2,1-6H3/b30-28-.

What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 544.65 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108706557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).