About 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10005890) has the molecular formula C26H25ClN4O4
and a molecular weight of 492.96 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid |
|---|
| PubChem CID | 10005890 |
|---|
| Molecular Formula | C26H25ClN4O4 |
|---|
| Molecular Weight | 492.96 g/mol |
|---|
| Exact Mass | 492.16 |
|---|
| IUPAC Name | 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid |
|---|
| SMILES | CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2ccc(Cl)cc2)n1Cc1ccc(C(=O)O)cc1 |
|---|
| InChI | InChI=1S/C26H25ClN4O4/c1-2-3-4-23-28-14-21(30(23)15-17-5-9-19(10-6-17)25(33)34)13-22-24(32)29-26(35)31(22)16-18-7-11-20(27)12-8-18/h5-14H,2-4,15-16H2,1H3,(H,33,34)(H,29,32,35)/b22-13- |
|---|
| InChIKey | WXAFXLFKGFOWJC-XKZIYDEJSA-N |
|---|
| XLogP | 4.72 |
|---|
| TPSA | 104.53 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 492.96 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid 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 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (CID 10005890) is 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)NC(=O)N2Cc2ccc(Cl)cc2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is WXAFXLFKGFOWJC-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-2-3-4-23-28-14-21(30(23)15-17-5-9-19(10-6-17)25(33)34)13-22-24(32)29-26(35)31(22)16-18-7-11-20(27)12-8-18/h5-14H,2-4,15-16H2,1H3,(H,33,34)(H,29,32,35)/b22-13-.
What are the key properties of 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 492.96 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-[3-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10005890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).