2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid

C23H20N4O4 — CID 54397002

About 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54397002) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
• PubChem CID: 54397002
• Molecular Formula: C23H20N4O4
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.15
• IUPAC Name: 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
• SMILES: CC(C)c1nc2c(C=O)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C23H20N4O4/c1-13(2)21-24-19-18(12-28)25-26-22(29)20(19)27(21)11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)23(30)31/h3-10,12-13H,11H2,1-2H3,(H,26,29)(H,30,31)
• InChIKey: VKRSUAAKADWHTK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid (CID 54397002) is 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid is CC(C)c1nc2c(C=O)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?

The InChIKey is VKRSUAAKADWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13(2)21-24-19-18(12-28)25-26-22(29)20(19)27(21)11-14-7-9-15(10-8-14)16-5-3-4-6-17(16)23(30)31/h3-10,12-13H,11H2,1-2H3,(H,26,29)(H,30,31).

What are the key properties of 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?

2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 416.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54397002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).