3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione

C31H32ClN3O4 — CID 142712150

About 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione

3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione (PubChem CID 142712150) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione
• PubChem CID: 142712150
• Molecular Formula: C31H32ClN3O4
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.21
• IUPAC Name: 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione
• SMILES: CN1CCN(CCCOc2ccc(N3C(=O)CC(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)cc2)CC1
• InChI: InChI=1S/C31H32ClN3O4/c1-33-16-18-34(19-17-33)15-2-20-38-27-13-7-26(8-14-27)35-30(36)22-24(31(35)37)21-23-3-9-28(10-4-23)39-29-11-5-25(32)6-12-29/h3-14,21H,2,15-20,22H2,1H3
• InChIKey: NAZPNGZDQXNPEB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione (CID 142712150) is 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione is CN1CCN(CCCOc2ccc(N3C(=O)CC(=Cc4ccc(Oc5ccc(Cl)cc5)cc4)C3=O)cc2)CC1.

What is the InChIKey of 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione?

The InChIKey is NAZPNGZDQXNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-33-16-18-34(19-17-33)15-2-20-38-27-13-7-26(8-14-27)35-30(36)22-24(31(35)37)21-23-3-9-28(10-4-23)39-29-11-5-25(32)6-12-29/h3-14,21H,2,15-20,22H2,1H3.

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

3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione has a molecular weight of 546.07 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 142712150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).