(4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C26H24ClNO4S — CID 108696615

About (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696615) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696615
• Molecular Formula: C26H24ClNO4S
• Molecular Weight: 482.00 g/mol
• Exact Mass: 481.11
• IUPAC Name: (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCc2ccc(Cl)cc2)C1c1sccc1C
• InChI: InChI=1S/C26H24ClNO4S/c1-15-4-9-20(32-3)19(14-15)23(29)21-22(25-16(2)11-13-33-25)28(26(31)24(21)30)12-10-17-5-7-18(27)8-6-17/h4-9,11,13-14,22,29H,10,12H2,1-3H3/b23-21+
• InChIKey: IWHIEQRPBDGJDB-XTQSDGFTSA-N
• XLogP: 5.69
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.00
LogP ≤ 5	5.69
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 (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108696615) is (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCc2ccc(Cl)cc2)C1c1sccc1C.

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

The InChIKey is IWHIEQRPBDGJDB-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-15-4-9-20(32-3)19(14-15)23(29)21-22(25-16(2)11-13-33-25)28(26(31)24(21)30)12-10-17-5-7-18(27)8-6-17/h4-9,11,13-14,22,29H,10,12H2,1-3H3/b23-21+.

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

(4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 482.00 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).