(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H24ClNO5S — CID 108588123

About (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588123) has the molecular formula C26H24ClNO5S and a molecular weight of 498.00 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108588123
• Molecular Formula: C26H24ClNO5S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.11
• IUPAC Name: (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2cccs2)cc1C(C)C
• InChI: InChI=1S/C26H24ClNO5S/c1-13(2)16-12-17(14(3)10-20(16)33-4)24(30)22-23(21-6-5-9-34-21)28(26(32)25(22)31)18-11-15(27)7-8-19(18)29/h5-13,23,29-30H,1-4H3/b24-22+
• InChIKey: WUAPLZDGHZFCAR-ZNTNEXAZSA-N
• XLogP: 6.17
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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 (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588123) is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2cccs2)cc1C(C)C.

What is the InChIKey of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is WUAPLZDGHZFCAR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24ClNO5S/c1-13(2)16-12-17(14(3)10-20(16)33-4)24(30)22-23(21-6-5-9-34-21)28(26(32)25(22)31)18-11-15(27)7-8-19(18)29/h5-13,23,29-30H,1-4H3/b24-22+.

What are the key properties of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 498.00 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).