About (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (PubChem CID 98388755) has the molecular formula C32H23NO6
and a molecular weight of 517.54 g/mol. Its IUPAC name is (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.
Molecular Properties
| Compound Name | (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide |
|---|
| PubChem CID | 98388755 |
|---|
| Molecular Formula | C32H23NO6 |
|---|
| Molecular Weight | 517.54 g/mol |
|---|
| Exact Mass | 517.15 |
|---|
| IUPAC Name | (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide |
|---|
| SMILES | CC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 |
|---|
| InChI | InChI=1S/C32H23NO6/c1-19(34)21-13-9-10-18-26(21)33-31(37)29(36)27(30-24-16-7-8-17-25(24)32(38)39-30)28(35)23-15-6-5-14-22(23)20-11-3-2-4-12-20/h2-18,27,30H,1H3,(H,33,37)/t27-,30+/m0/s1 |
|---|
| InChIKey | JNGFOQBQKYDLNZ-BHBYDHKZSA-N |
|---|
| XLogP | 5.47 |
|---|
| TPSA | 106.61 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.54 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide 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 (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The IUPAC name of (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (CID 98388755) is (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.
What is the SMILES notation for (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The canonical SMILES for (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is CC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The InChIKey is JNGFOQBQKYDLNZ-BHBYDHKZSA-N. The full InChI is InChI=1S/C32H23NO6/c1-19(34)21-13-9-10-18-26(21)33-31(37)29(36)27(30-24-16-7-8-17-25(24)32(38)39-30)28(35)23-15-6-5-14-22(23)20-11-3-2-4-12-20/h2-18,27,30H,1H3,(H,33,37)/t27-,30+/m0/s1.
What are the key properties of (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide has a molecular weight of 517.54 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is sourced from PubChem (CID 98388755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).