(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione

C34H39N3O4 — CID 108713266

About (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713266) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108713266
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1
• InChI: InChI=1S/C34H39N3O4/c1-22(2)21-41-29-14-9-26(20-24(29)4)32(38)30-31(25-8-6-7-23(3)19-25)37(34(40)33(30)39)28-12-10-27(11-13-28)36-17-15-35(5)16-18-36/h6-14,19-20,22,31,38H,15-18,21H2,1-5H3/b32-30-
• InChIKey: VOJBSMSZOLHPMI-GCUVURNUSA-N
• XLogP: 5.72
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.72
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)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108713266) is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1.

What is the InChIKey of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is VOJBSMSZOLHPMI-GCUVURNUSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-22(2)21-41-29-14-9-26(20-24(29)4)32(38)30-31(25-8-6-7-23(3)19-25)37(34(40)33(30)39)28-12-10-27(11-13-28)36-17-15-35(5)16-18-36/h6-14,19-20,22,31,38H,15-18,21H2,1-5H3/b32-30-.

What are the key properties of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 553.70 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).