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

C24H27NO4S — CID 108662644

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

(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662644) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108662644
• Molecular Formula: C24H27NO4S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.17
• IUPAC Name: (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2sccc2C)c(C)c1
• InChI: InChI=1S/C24H27NO4S/c1-14-11-12-30-23(14)20-19(21(26)18-10-9-17(29-3)13-15(18)2)22(27)24(28)25(20)16-7-5-4-6-8-16/h9-13,16,20,26H,4-8H2,1-3H3/b21-19+
• InChIKey: PQDDQFSQHWKVJN-XUTLUUPISA-N
• XLogP: 5.13
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	5.13
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-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662644) is (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2sccc2C)c(C)c1.

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

The InChIKey is PQDDQFSQHWKVJN-XUTLUUPISA-N. The full InChI is InChI=1S/C24H27NO4S/c1-14-11-12-30-23(14)20-19(21(26)18-10-9-17(29-3)13-15(18)2)22(27)24(28)25(20)16-7-5-4-6-8-16/h9-13,16,20,26H,4-8H2,1-3H3/b21-19+.

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

(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 425.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).