(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C29H28Cl2N2O3 — CID 108717246

About (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108717246) has the molecular formula C29H28Cl2N2O3 and a molecular weight of 523.46 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108717246
• Molecular Formula: C29H28Cl2N2O3
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.15
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: CN(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C29H28Cl2N2O3/c1-29(2,3)19-9-6-17(7-10-19)25-24(26(34)18-8-15-22(30)23(31)16-18)27(35)28(36)33(25)21-13-11-20(12-14-21)32(4)5/h6-16,25,34H,1-5H3/b26-24-
• InChIKey: CTGFBXMHVBISAT-LCUIJRPUSA-N
• XLogP: 6.98
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108717246) is (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is CN(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is CTGFBXMHVBISAT-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H28Cl2N2O3/c1-29(2,3)19-9-6-17(7-10-19)25-24(26(34)18-8-15-22(30)23(31)16-18)27(35)28(36)33(25)21-13-11-20(12-14-21)32(4)5/h6-16,25,34H,1-5H3/b26-24-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 523.46 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).