(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H25NO4S — CID 108623464

About (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623464) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108623464
• Molecular Formula: C26H25NO4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.15
• IUPAC Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccs1
• InChI: InChI=1S/C26H25NO4S/c1-16(2)15-31-19-12-10-18(11-13-19)24(28)22-23(21-9-6-14-32-21)27(26(30)25(22)29)20-8-5-4-7-17(20)3/h4-14,16,23,28H,15H2,1-3H3/b24-22-
• InChIKey: UKDROPUEGMGPIZ-GYHWCHFESA-N
• XLogP: 5.72
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623464) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccs1.

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

The InChIKey is UKDROPUEGMGPIZ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO4S/c1-16(2)15-31-19-12-10-18(11-13-19)24(28)22-23(21-9-6-14-32-21)27(26(30)25(22)29)20-8-5-4-7-17(20)3/h4-14,16,23,28H,15H2,1-3H3/b24-22-.

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

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 447.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).