(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

C27H33NO5 — CID 108637046

About (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (PubChem CID 108637046) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108637046
• Molecular Formula: C27H33NO5
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.24
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1cccc(OCC(C)C)c1
• InChI: InChI=1S/C27H33NO5/c1-7-11-28-24(19-9-8-10-20(14-19)33-15-16(2)3)23(26(30)27(28)31)25(29)21-12-18(5)22(32-6)13-17(21)4/h8-10,12-14,16,24,29H,7,11,15H2,1-6H3/b25-23+
• InChIKey: SZEMRWSJLBVOKC-WJTDDFOZSA-N
• XLogP: 5.18
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.18
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)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (CID 108637046) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1cccc(OCC(C)C)c1.

What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?

The InChIKey is SZEMRWSJLBVOKC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H33NO5/c1-7-11-28-24(19-9-8-10-20(14-19)33-15-16(2)3)23(26(30)27(28)31)25(29)21-12-18(5)22(32-6)13-17(21)4/h8-10,12-14,16,24,29H,7,11,15H2,1-6H3/b25-23+.

What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione has a molecular weight of 451.56 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108637046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).