(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide

C32H23NO6 — CID 98388755

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'}

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).