2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C22H18BrN3O8 — CID 169406136

About 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406136) has the molecular formula C22H18BrN3O8 and a molecular weight of 532.30 g/mol. Its IUPAC name is 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169406136
• Molecular Formula: C22H18BrN3O8
• Molecular Weight: 532.30 g/mol
• Exact Mass: 531.03
• IUPAC Name: 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C22H18BrN3O8/c1-33-14-8-10(16-17(21(29)30)19(24)26-20(28)18(16)22(31)32)2-7-13(14)34-9-15(27)25-12-5-3-11(23)4-6-12/h2-8H,9H2,1H3,(H,25,27)(H,29,30)(H,31,32)(H3,24,26,28)
• InChIKey: QSRZDUPMVFQKKK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 181.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.30
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406136) is 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(=O)Nc1ccc(Br)cc1.

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

The InChIKey is QSRZDUPMVFQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O8/c1-33-14-8-10(16-17(21(29)30)19(24)26-20(28)18(16)22(31)32)2-7-13(14)34-9-15(27)25-12-5-3-11(23)4-6-12/h2-8H,9H2,1H3,(H,25,27)(H,29,30)(H,31,32)(H3,24,26,28).

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

2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 532.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).