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

C31H22N2O7 — CID 98392930

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

(3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (PubChem CID 98392930) has the molecular formula C31H22N2O7 and a molecular weight of 534.52 g/mol. Its IUPAC name is (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
• PubChem CID: 98392930
• Molecular Formula: C31H22N2O7
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.14
• IUPAC Name: (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21
• InChI: InChI=1S/C31H22N2O7/c1-18-17-20(33(38)39)15-16-25(18)32-30(36)28(35)26(29-23-13-7-8-14-24(23)31(37)40-29)27(34)22-12-6-5-11-21(22)19-9-3-2-4-10-19/h2-17,26,29H,1H3,(H,32,36)/t26-,29+/m0/s1
• InChIKey: VIMRAHCTUDYZIT-LITSAYRRSA-N
• XLogP: 5.49
• TPSA: 132.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?

The IUPAC name of (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (CID 98392930) is (3S)-N-(2-methyl-4-nitrophenyl)-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-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?

The canonical SMILES for (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21.

What is the InChIKey of (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?

The InChIKey is VIMRAHCTUDYZIT-LITSAYRRSA-N. The full InChI is InChI=1S/C31H22N2O7/c1-18-17-20(33(38)39)15-16-25(18)32-30(36)28(35)26(29-23-13-7-8-14-24(23)31(37)40-29)27(34)22-12-6-5-11-21(22)19-9-3-2-4-10-19/h2-17,26,29H,1H3,(H,32,36)/t26-,29+/m0/s1.

What are the key properties of (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?

(3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide has a molecular weight of 534.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is sourced from PubChem (CID 98392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).