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

C26H25NO5S — CID 108588386

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

(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588386) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108588386
• Molecular Formula: C26H25NO5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.15
• IUPAC Name: (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(C)cc(C)c3OC)C2c2cccs2)cc1
• InChI: InChI=1S/C26H25NO5S/c1-15-12-16(2)25(32-4)19(13-15)23(28)21-22(20-6-5-11-33-20)27(26(30)24(21)29)14-17-7-9-18(31-3)10-8-17/h5-13,22,28H,14H2,1-4H3/b23-21-
• InChIKey: QHFYNFJSNAXFLG-LNVKXUELSA-N
• XLogP: 5.00
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.00
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-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588386) is (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(C)cc(C)c3OC)C2c2cccs2)cc1.

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

The InChIKey is QHFYNFJSNAXFLG-LNVKXUELSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-15-12-16(2)25(32-4)19(13-15)23(28)21-22(20-6-5-11-33-20)27(26(30)24(21)29)14-17-7-9-18(31-3)10-8-17/h5-13,22,28H,14H2,1-4H3/b23-21-.

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

(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 463.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).