About bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine
bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine (PubChem CID 6447288) has the molecular formula C36H46N6O10
and a molecular weight of 722.80 g/mol. Its IUPAC name is bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine.
Molecular Properties
| Compound Name | bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine |
|---|
| PubChem CID | 6447288 |
|---|
| Molecular Formula | C36H46N6O10 |
|---|
| Molecular Weight | 722.80 g/mol |
|---|
| Exact Mass | 722.33 |
|---|
| IUPAC Name | bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine |
|---|
| SMILES | C1CNCCN1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O |
|---|
| InChI | InChI=1S/2C16H18N2O5.C4H10N2/c2*1-10-17-12(16(22)18(10)7-3-4-15(20)21)8-11-5-6-14(23-2)13(19)9-11;1-2-6-4-3-5-1/h2*5-6,8-9,19H,3-4,7H2,1-2H3,(H,20,21);5-6H,1-4H2/b2*12-8+; |
|---|
| InChIKey | AAFKNDGLRGENKN-RUKDNINCSA-N |
|---|
| XLogP | 2.91 |
|---|
| TPSA | 222.92 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 722.80 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
The IUPAC name of bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine (CID 6447288) is bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine.
What is the SMILES notation for bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
The canonical SMILES for bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine is C1CNCCN1.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O.COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O.
What is the InChIKey of bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
The InChIKey is AAFKNDGLRGENKN-RUKDNINCSA-N. The full InChI is InChI=1S/2C16H18N2O5.C4H10N2/c2*1-10-17-12(16(22)18(10)7-3-4-15(20)21)8-11-5-6-14(23-2)13(19)9-11;1-2-6-4-3-5-1/h2*5-6,8-9,19H,3-4,7H2,1-2H3,(H,20,21);5-6H,1-4H2/b2*12-8+;.
What are the key properties of bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine?
bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine has a molecular weight of 722.80 g/mol, XLogP of 2.91, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine is sourced from PubChem (CID 6447288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).