(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H25NO5S — CID 108587073

About (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587073) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108587073
• Molecular Formula: C26H25NO5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.15
• IUPAC Name: (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccs2)c1
• InChI: InChI=1S/C26H25NO5S/c1-3-13-32-19-10-6-9-17(15-19)24(28)22-23(21-12-7-14-33-21)27(26(30)25(22)29)16-18-8-4-5-11-20(18)31-2/h4-12,14-15,23,28H,3,13,16H2,1-2H3/b24-22-
• InChIKey: KHXOOYCDWMUEPO-GYHWCHFESA-N
• XLogP: 5.17
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.17
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-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587073) is (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2cccs2)c1.

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

The InChIKey is KHXOOYCDWMUEPO-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO5S/c1-3-13-32-19-10-6-9-17(15-19)24(28)22-23(21-12-7-14-33-21)27(26(30)25(22)29)16-18-8-4-5-11-20(18)31-2/h4-12,14-15,23,28H,3,13,16H2,1-2H3/b24-22-.

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 463.56 g/mol, XLogP of 5.17, 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-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).