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

C32H29NO5S — CID 108722223

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

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722223) has the molecular formula C32H29NO5S and a molecular weight of 539.65 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722223
• Molecular Formula: C32H29NO5S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.18
• IUPAC Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4ccccc4)cc3)C2c2cccs2)ccc1OCC(C)C
• InChI: InChI=1S/C32H29NO5S/c1-20(2)19-37-26-16-11-22(18-21(26)3)30(34)28-29(27-10-7-17-39-27)33(32(36)31(28)35)23-12-14-25(15-13-23)38-24-8-5-4-6-9-24/h4-18,20,29,34H,19H2,1-3H3/b30-28-
• InChIKey: KBUIINRMEGQNMW-HYOGKJQXSA-N
• XLogP: 7.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722223) is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4ccccc4)cc3)C2c2cccs2)ccc1OCC(C)C.

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

The InChIKey is KBUIINRMEGQNMW-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H29NO5S/c1-20(2)19-37-26-16-11-22(18-21(26)3)30(34)28-29(27-10-7-17-39-27)33(32(36)31(28)35)23-12-14-25(15-13-23)38-24-8-5-4-6-9-24/h4-18,20,29,34H,19H2,1-3H3/b30-28-.

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

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 539.65 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).