(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C26H25NO4S — CID 108662170

About (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662170) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108662170
• Molecular Formula: C26H25NO4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.15
• IUPAC Name: (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2sccc2C)cc1
• InChI: InChI=1S/C26H25NO4S/c1-4-14-31-19-11-9-18(10-12-19)23(28)21-22(25-17(3)13-15-32-25)27(26(30)24(21)29)20-8-6-5-7-16(20)2/h5-13,15,22,28H,4,14H2,1-3H3/b23-21-
• InChIKey: JNBKIDNWQUOWIO-LNVKXUELSA-N
• XLogP: 5.78
• 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	5.78
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-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662170) is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2sccc2C)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The InChIKey is JNBKIDNWQUOWIO-LNVKXUELSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-4-14-31-19-11-9-18(10-12-19)23(28)21-22(25-17(3)13-15-32-25)27(26(30)24(21)29)20-8-6-5-7-16(20)2/h5-13,15,22,28H,4,14H2,1-3H3/b23-21-.

What are the key properties of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 447.56 g/mol, XLogP of 5.78, 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-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).