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

C25H19ClN4O8 — CID 169407171

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

2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407171) has the molecular formula C25H19ClN4O8 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-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-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407171
• Molecular Formula: C25H19ClN4O8
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.09
• IUPAC Name: 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: CCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl
• InChI: InChI=1S/C25H19ClN4O8/c1-2-37-15-10-12(17-18(24(33)34)21(27)29-22(31)19(17)25(35)36)8-9-14(15)38-16-11-28-30(23(32)20(16)26)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,33,34)(H,35,36)(H3,27,29,31)
• InChIKey: OBLJCPVQVXJQOL-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 186.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	3.41
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-ethoxyphenyl]-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-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407171) is 2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-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-ethoxyphenyl]-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-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCOc1cc(-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-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is OBLJCPVQVXJQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O8/c1-2-37-15-10-12(17-18(24(33)34)21(27)29-22(31)19(17)25(35)36)8-9-14(15)38-16-11-28-30(23(32)20(16)26)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,33,34)(H,35,36)(H3,27,29,31).

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

2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 538.90 g/mol, XLogP of 3.41, 8 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-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).