2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate

C16H14BrCl2N4O6P — CID 58760505

About 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate

2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate (PubChem CID 58760505) has the molecular formula C16H14BrCl2N4O6P and a molecular weight of 540.09 g/mol. Its IUPAC name is 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate
• PubChem CID: 58760505
• Molecular Formula: C16H14BrCl2N4O6P
• Molecular Weight: 540.09 g/mol
• Exact Mass: 537.92
• IUPAC Name: 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate
• SMILES: O=C(NOCCOP(=O)(O)O)c1cn2ccnc2c(Cl)c1Nc1ccc(Br)cc1Cl
• InChI: InChI=1S/C16H14BrCl2N4O6P/c17-9-1-2-12(11(18)7-9)21-14-10(8-23-4-3-20-15(23)13(14)19)16(24)22-28-5-6-29-30(25,26)27/h1-4,7-8,21H,5-6H2,(H,22,24)(H2,25,26,27)
• InChIKey: HKDXIDOASMRHRZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 134.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate?

The IUPAC name of 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate (CID 58760505) is 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate.

What is the SMILES notation for 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate?

The canonical SMILES for 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate is O=C(NOCCOP(=O)(O)O)c1cn2ccnc2c(Cl)c1Nc1ccc(Br)cc1Cl.

What is the InChIKey of 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate?

The InChIKey is HKDXIDOASMRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2N4O6P/c17-9-1-2-12(11(18)7-9)21-14-10(8-23-4-3-20-15(23)13(14)19)16(24)22-28-5-6-29-30(25,26)27/h1-4,7-8,21H,5-6H2,(H,22,24)(H2,25,26,27).

What are the key properties of 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate?

2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate has a molecular weight of 540.09 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carbonyl]amino]oxyethyl dihydrogen phosphate is sourced from PubChem (CID 58760505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).