3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid

C17H19Cl2N3O4 — CID 155296007

About 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid

3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid (PubChem CID 155296007) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
• PubChem CID: 155296007
• Molecular Formula: C17H19Cl2N3O4
• Molecular Weight: 400.26 g/mol
• Exact Mass: 399.08
• IUPAC Name: 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
• SMILES: CC(CC(=O)O)Nc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
• InChI: InChI=1S/C17H19Cl2N3O4/c1-8(2)11-7-14(21-22-17(11)25)26-16-12(18)5-10(6-13(16)19)20-9(3)4-15(23)24/h5-9,20H,4H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: SWSQGWYDXNGFRW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.26
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?

The IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid (CID 155296007) is 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid.

What is the SMILES notation for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?

The canonical SMILES for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid is CC(CC(=O)O)Nc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1.

What is the InChIKey of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?

The InChIKey is SWSQGWYDXNGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-8(2)11-7-14(21-22-17(11)25)26-16-12(18)5-10(6-13(16)19)20-9(3)4-15(23)24/h5-9,20H,4H2,1-3H3,(H,22,25)(H,23,24).

What are the key properties of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?

3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid has a molecular weight of 400.26 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid is sourced from PubChem (CID 155296007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).