About 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid
2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid (PubChem CID 5292737) has the molecular formula C26H20ClNO7
and a molecular weight of 493.90 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid |
|---|
| PubChem CID | 5292737 |
|---|
| Molecular Formula | C26H20ClNO7 |
|---|
| Molecular Weight | 493.90 g/mol |
|---|
| Exact Mass | 493.09 |
|---|
| IUPAC Name | 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid |
|---|
| SMILES | COc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1 |
|---|
| InChI | InChI=1S/C26H20ClNO7/c1-34-20-4-2-3-16(13-20)23-22(24(31)15-5-7-17(27)8-6-15)25(32)26(33)28(23)18-9-11-19(12-10-18)35-14-21(29)30/h2-13,23,31H,14H2,1H3,(H,29,30)/b24-22- |
|---|
| InChIKey | COOOYTRZZZQUQM-GYHWCHFESA-N |
|---|
| XLogP | 4.44 |
|---|
| TPSA | 113.37 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 493.90 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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'} |
|---|
Analyze 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic 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 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid (CID 5292737) is 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is COc1cccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
The InChIKey is COOOYTRZZZQUQM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H20ClNO7/c1-34-20-4-2-3-16(13-20)23-22(24(31)15-5-7-17(27)8-6-15)25(32)26(33)28(23)18-9-11-19(12-10-18)35-14-21(29)30/h2-13,23,31H,14H2,1H3,(H,29,30)/b24-22-.
What are the key properties of 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid?
2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid has a molecular weight of 493.90 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 5292737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).