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

C28H27ClN2O4 — CID 108707270

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108707270) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108707270
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C28H27ClN2O4/c1-4-35-23-7-5-6-18(16-23)17-31-25(19-10-14-22(15-11-19)30(2)3)24(27(33)28(31)34)26(32)20-8-12-21(29)13-9-20/h5-16,25,32H,4,17H2,1-3H3/b26-24-
• InChIKey: HWFVLZNCVDBOBA-LCUIJRPUSA-N
• XLogP: 5.43
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108707270) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is HWFVLZNCVDBOBA-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-4-35-23-7-5-6-18(16-23)17-31-25(19-10-14-22(15-11-19)30(2)3)24(27(33)28(31)34)26(32)20-8-12-21(29)13-9-20/h5-16,25,32H,4,17H2,1-3H3/b26-24-.

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 490.99 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).