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

C31H33N3O5 — CID 108708128

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

(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108708128) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108708128
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (4E)-5-(4-hydroxyphenyl)-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)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H33N3O5/c1-3-20-39-26-14-6-22(7-15-26)29(36)27-28(21-4-12-25(35)13-5-21)34(31(38)30(27)37)24-10-8-23(9-11-24)33-18-16-32(2)17-19-33/h4-15,28,35-36H,3,16-20H2,1-2H3/b29-27+
• InChIKey: ORQMEPAKKKIOOP-ORIPQNMZSA-N
• XLogP: 4.56
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
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 (4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108708128) is (4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-hydroxyphenyl)-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)C2c2ccc(O)cc2)cc1.

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

The InChIKey is ORQMEPAKKKIOOP-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-3-20-39-26-14-6-22(7-15-26)29(36)27-28(21-4-12-25(35)13-5-21)34(31(38)30(27)37)24-10-8-23(9-11-24)33-18-16-32(2)17-19-33/h4-15,28,35-36H,3,16-20H2,1-2H3/b29-27+.

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

(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 527.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108708128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).