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

C26H25NO5S — CID 108588504

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

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588504) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108588504
• Molecular Formula: C26H25NO5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.15
• IUPAC Name: (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccs2)c1
• InChI: InChI=1S/C26H25NO5S/c1-16(2)32-19-11-9-18(10-12-19)24(28)22-23(21-8-5-13-33-21)27(26(30)25(22)29)15-17-6-4-7-20(14-17)31-3/h4-14,16,23,28H,15H2,1-3H3/b24-22-
• InChIKey: RRUQAFNZMOTDBL-GYHWCHFESA-N
• XLogP: 5.17
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588504) is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2cccs2)c1.

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

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

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

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 463.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).