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

C21H15ClN2O8 — CID 169406640

IUPAC2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H15ClN2O8/c1-31-13-8-9(6-7-12(13)32-21(30)10-4-2-3-5-11(10)22)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h2-8H,1H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyROVKKMJGTVRMEP-UHFFFAOYSA-N
MW458.81 g/mol
LogP2.90
Rot. Bonds6

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

2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406640) has the molecular formula C21H15ClN2O8 and a molecular weight of 458.81 g/mol. Its IUPAC name is 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406640
Molecular FormulaC21H15ClN2O8
Molecular Weight458.81 g/mol
Exact Mass458.05
IUPAC Name2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H15ClN2O8/c1-31-13-8-9(6-7-12(13)32-21(30)10-4-2-3-5-11(10)22)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h2-8H,1H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyROVKKMJGTVRMEP-UHFFFAOYSA-N
XLogP2.90
TPSA169.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.81
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406781
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
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
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-4-[4-(2-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405394
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406033
2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405826

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406640) is 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-(2-chlorobenzoyl)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)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is ROVKKMJGTVRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O8/c1-31-13-8-9(6-7-12(13)32-21(30)10-4-2-3-5-11(10)22)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h2-8H,1H3,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-(2-chlorobenzoyl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 458.81 g/mol, XLogP of 2.90, 6 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-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).