(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione

C29H37NO4 — CID 108620882

About (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108620882) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108620882
• Molecular Formula: C29H37NO4
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.27
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H37NO4/c1-8-15-30-25(20-9-12-22(13-10-20)29(5,6)7)24(27(32)28(30)33)26(31)21-11-14-23(19(4)16-21)34-17-18(2)3/h9-14,16,18,25,31H,8,15,17H2,1-7H3/b26-24-
• InChIKey: UGXAJUVXISAWCP-LCUIJRPUSA-N
• XLogP: 6.16
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione (CID 108620882) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?

The InChIKey is UGXAJUVXISAWCP-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H37NO4/c1-8-15-30-25(20-9-12-22(13-10-20)29(5,6)7)24(27(32)28(30)33)26(31)21-11-14-23(19(4)16-21)34-17-18(2)3/h9-14,16,18,25,31H,8,15,17H2,1-7H3/b26-24-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 463.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108620882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).