3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide

C23H15Cl2N3O7 — CID 21142282

About 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide

3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 21142282) has the molecular formula C23H15Cl2N3O7 and a molecular weight of 516.29 g/mol. Its IUPAC name is 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
• PubChem CID: 21142282
• Molecular Formula: C23H15Cl2N3O7
• Molecular Weight: 516.29 g/mol
• Exact Mass: 515.03
• IUPAC Name: 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
• SMILES: O=C(Nc1c(Cl)cc([NH+]([O-])O)cc1Cl)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21
• InChI: InChI=1S/C23H15Cl2N3O7/c24-15-9-12(28(33)34)10-16(25)18(15)27-22(31)20(30)17(19(29)11-5-7-26-8-6-11)21-13-3-1-2-4-14(13)23(32)35-21/h1-10,17,21,28,33H,(H,27,31)
• InChIKey: JVZQGJNDHZNAHQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 150.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.29
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide (CID 21142282) is 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide is O=C(Nc1c(Cl)cc([NH+]([O-])O)cc1Cl)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21.

What is the InChIKey of 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide?

The InChIKey is JVZQGJNDHZNAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O7/c24-15-9-12(28(33)34)10-16(25)18(15)27-22(31)20(30)17(19(29)11-5-7-26-8-6-11)21-13-3-1-2-4-14(13)23(32)35-21/h1-10,17,21,28,33H,(H,27,31).

What are the key properties of 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide?

3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 516.29 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).