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

C31H33N3O4 — CID 108713263

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

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713263) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108713263
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2cccc(C)c2)cc1C
• InChI: InChI=1S/C31H33N3O4/c1-20-6-5-7-22(18-20)28-27(29(35)23-8-13-26(38-4)21(2)19-23)30(36)31(37)34(28)25-11-9-24(10-12-25)33-16-14-32(3)15-17-33/h5-13,18-19,28,35H,14-17H2,1-4H3/b29-27-
• InChIKey: SQEJRDRPENGZIP-OHYPFYFLSA-N
• XLogP: 4.69
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.69
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-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108713263) is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2cccc(C)c2)cc1C.

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

The InChIKey is SQEJRDRPENGZIP-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-20-6-5-7-22(18-20)28-27(29(35)23-8-13-26(38-4)21(2)19-23)30(36)31(37)34(28)25-11-9-24(10-12-25)33-16-14-32(3)15-17-33/h5-13,18-19,28,35H,14-17H2,1-4H3/b29-27-.

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

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).