2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C24H17ClN4O8 — CID 169407170

About 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407170) has the molecular formula C24H17ClN4O8 and a molecular weight of 524.87 g/mol. Its IUPAC name is 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407170
• Molecular Formula: C24H17ClN4O8
• Molecular Weight: 524.87 g/mol
• Exact Mass: 524.07
• IUPAC Name: 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl
• InChI: InChI=1S/C24H17ClN4O8/c1-36-14-9-11(16-17(23(32)33)20(26)28-21(30)18(16)24(34)35)7-8-13(14)37-15-10-27-29(22(31)19(15)25)12-5-3-2-4-6-12/h2-10H,1H3,(H,32,33)(H,34,35)(H3,26,28,30)
• InChIKey: FXKOZGHJLMFUSH-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 186.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.87
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407170) is 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl.

What is the InChIKey of 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is FXKOZGHJLMFUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O8/c1-36-14-9-11(16-17(23(32)33)20(26)28-21(30)18(16)24(34)35)7-8-13(14)37-15-10-27-29(22(31)19(15)25)12-5-3-2-4-6-12/h2-10H,1H3,(H,32,33)(H,34,35)(H3,26,28,30).

What are the key properties of 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 524.87 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).