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

C30H32N2O5 — CID 108674559

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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108674559) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108674559
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H32N2O5/c1-6-36-24-15-8-20(9-16-24)27-26(28(33)21-10-17-25(37-7-2)19(3)18-21)29(34)30(35)32(27)23-13-11-22(12-14-23)31(4)5/h8-18,27,33H,6-7H2,1-5H3/b28-26-
• InChIKey: GIZDQUSXRJMXRE-SGEDCAFJSA-N
• XLogP: 5.48
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108674559) is (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(OCC)c(C)c3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is GIZDQUSXRJMXRE-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-6-36-24-15-8-20(9-16-24)27-26(28(33)21-10-17-25(37-7-2)19(3)18-21)29(34)30(35)32(27)23-13-11-22(12-14-23)31(4)5/h8-18,27,33H,6-7H2,1-5H3/b28-26-.

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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).