N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide

C24H14ClN3O9 — CID 4063589

About N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide

N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide (PubChem CID 4063589) has the molecular formula C24H14ClN3O9 and a molecular weight of 523.84 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
• PubChem CID: 4063589
• Molecular Formula: C24H14ClN3O9
• Molecular Weight: 523.84 g/mol
• Exact Mass: 523.04
• IUPAC Name: N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
• SMILES: O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)C1OC(=O)c2ccccc21
• InChI: InChI=1S/C24H14ClN3O9/c25-13-8-9-17(18(11-13)28(35)36)26-23(31)21(30)19(20(29)12-4-3-5-14(10-12)27(33)34)22-15-6-1-2-7-16(15)24(32)37-22/h1-11,19,22H,(H,26,31)
• InChIKey: CQWFMTQWEVGWJX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 175.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.84
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide?

The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide (CID 4063589) is N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide.

What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide?

The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)C1OC(=O)c2ccccc21.

What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide?

The InChIKey is CQWFMTQWEVGWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN3O9/c25-13-8-9-17(18(11-13)28(35)36)26-23(31)21(30)19(20(29)12-4-3-5-14(10-12)27(33)34)22-15-6-1-2-7-16(15)24(32)37-22/h1-11,19,22H,(H,26,31).

What are the key properties of N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide?

N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide has a molecular weight of 523.84 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide is sourced from PubChem (CID 4063589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).