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

C29H31N3O5 — CID 108685472

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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685472) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685472
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2ccco2)cc1
• InChI: InChI=1S/C29H31N3O5/c1-3-18-36-23-12-6-20(7-13-23)27(33)25-26(24-5-4-19-37-24)32(29(35)28(25)34)22-10-8-21(9-11-22)31-16-14-30(2)15-17-31/h4-13,19,26,33H,3,14-18H2,1-2H3/b27-25-
• InChIKey: RATMWUPVTHPCCU-RFBIWTDZSA-N
• XLogP: 4.45
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108685472) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2ccco2)cc1.

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

The InChIKey is RATMWUPVTHPCCU-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-3-18-36-23-12-6-20(7-13-23)27(33)25-26(24-5-4-19-37-24)32(29(35)28(25)34)22-10-8-21(9-11-22)31-16-14-30(2)15-17-31/h4-13,19,26,33H,3,14-18H2,1-2H3/b27-25-.

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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).