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

C28H29NO4S — CID 108622264

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

(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622264) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108622264
• Molecular Formula: C28H29NO4S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.18
• IUPAC Name: (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2cccs2)c1
• InChI: InChI=1S/C28H29NO4S/c1-16(2)15-33-22-9-8-20(14-19(22)5)26(30)24-25(23-7-6-10-34-23)29(28(32)27(24)31)21-12-17(3)11-18(4)13-21/h6-14,16,25,30H,15H2,1-5H3/b26-24-
• InChIKey: IYLWPJWTJQZNQN-LCUIJRPUSA-N
• XLogP: 6.33
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	6.33
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-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622264) is (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2cccs2)c1.

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

The InChIKey is IYLWPJWTJQZNQN-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-16(2)15-33-22-9-8-20(14-19(22)5)26(30)24-25(23-7-6-10-34-23)29(28(32)27(24)31)21-12-17(3)11-18(4)13-21/h6-14,16,25,30H,15H2,1-5H3/b26-24-.

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

(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 475.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).