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

C26H24ClNO4S — CID 108588032

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

(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588032) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108588032
• Molecular Formula: C26H24ClNO4S
• Molecular Weight: 482.00 g/mol
• Exact Mass: 481.11
• IUPAC Name: (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(Cl)ccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1cccs1
• InChI: InChI=1S/C26H24ClNO4S/c1-15(2)14-32-19-7-4-6-17(13-19)24(29)22-23(21-8-5-11-33-21)28(26(31)25(22)30)20-10-9-18(27)12-16(20)3/h4-13,15,23,29H,14H2,1-3H3/b24-22-
• InChIKey: RIYYIADWUGOYOW-GYHWCHFESA-N
• XLogP: 6.37
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.00
LogP ≤ 5	6.37
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)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588032) is (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(Cl)ccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(OCC(C)C)c2)C1c1cccs1.

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

The InChIKey is RIYYIADWUGOYOW-GYHWCHFESA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-15(2)14-32-19-7-4-6-17(13-19)24(29)22-23(21-8-5-11-33-21)28(26(31)25(22)30)20-10-9-18(27)12-16(20)3/h4-13,15,23,29H,14H2,1-3H3/b24-22-.

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

(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 482.00 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).