[2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate

C21H24BrClN2O4 — CID 173323162

About [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate

[2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate (PubChem CID 173323162) has the molecular formula C21H24BrClN2O4 and a molecular weight of 483.79 g/mol. Its IUPAC name is [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate.

Molecular Properties

• Compound Name: [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate
• PubChem CID: 173323162
• Molecular Formula: C21H24BrClN2O4
• Molecular Weight: 483.79 g/mol
• Exact Mass: 482.06
• IUPAC Name: [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate
• SMILES: CC(C)(C)ON=C(Oc1cccnc1C(=O)c1cc(Br)c(Cl)cc1O)C(C)(C)C
• InChI: InChI=1S/C21H24BrClN2O4/c1-20(2,3)19(25-29-21(4,5)6)28-16-8-7-9-24-17(16)18(27)12-10-13(22)14(23)11-15(12)26/h7-11,26H,1-6H3
• InChIKey: OQZSFQBEYQWDIV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?

The IUPAC name of [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate (CID 173323162) is [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate.

What is the SMILES notation for [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?

The canonical SMILES for [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate is CC(C)(C)ON=C(Oc1cccnc1C(=O)c1cc(Br)c(Cl)cc1O)C(C)(C)C.

What is the InChIKey of [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?

The InChIKey is OQZSFQBEYQWDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O4/c1-20(2,3)19(25-29-21(4,5)6)28-16-8-7-9-24-17(16)18(27)12-10-13(22)14(23)11-15(12)26/h7-11,26H,1-6H3.

What are the key properties of [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?

[2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate has a molecular weight of 483.79 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-bromo-4-chloro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate is sourced from PubChem (CID 173323162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).