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

C22H17ClN2O8 — CID 169406781

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

2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406781) has the molecular formula C22H17ClN2O8 and a molecular weight of 472.84 g/mol. Its IUPAC name is 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169406781
• Molecular Formula: C22H17ClN2O8
• Molecular Weight: 472.84 g/mol
• Exact Mass: 472.07
• IUPAC Name: 2-amino-4-[4-(2-chlorobenzoyl)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)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H17ClN2O8/c1-2-32-14-9-10(7-8-13(14)33-22(31)11-5-3-4-6-12(11)23)15-16(20(27)28)18(24)25-19(26)17(15)21(29)30/h3-9H,2H2,1H3,(H,27,28)(H,29,30)(H3,24,25,26)
• InChIKey: YNDXCBAOAFGEJT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 169.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.84
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406781) is 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[4-(2-chlorobenzoyl)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)ccc1OC(=O)c1ccccc1Cl.

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

The InChIKey is YNDXCBAOAFGEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O8/c1-2-32-14-9-10(7-8-13(14)33-22(31)11-5-3-4-6-12(11)23)15-16(20(27)28)18(24)25-19(26)17(15)21(29)30/h3-9H,2H2,1H3,(H,27,28)(H,29,30)(H3,24,25,26).

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

2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 472.84 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).