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

C21H17ClN2O7 — CID 169405826

IUPAC2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O7/c1-30-14-7-2-10(8-11(14)9-31-13-5-3-12(22)4-6-13)15-16(20(26)27)18(23)24-19(25)17(15)21(28)29/h2-8H,9H2,1H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyAFZNOWOOFVODED-UHFFFAOYSA-N
MW444.83 g/mol
LogP3.26
Rot. Bonds7

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

2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405826) has the molecular formula C21H17ClN2O7 and a molecular weight of 444.83 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405826
Molecular FormulaC21H17ClN2O7
Molecular Weight444.83 g/mol
Exact Mass444.07
IUPAC Name2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O7/c1-30-14-7-2-10(8-11(14)9-31-13-5-3-12(22)4-6-13)15-16(20(26)27)18(23)24-19(25)17(15)21(28)29/h2-8H,9H2,1H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyAFZNOWOOFVODED-UHFFFAOYSA-N
XLogP3.26
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

2-amino-4-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405849
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405998
2-amino-4-[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407311
2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406002
2-amino-4-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405472
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406404
2-amino-4-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405990
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
2-amino-4-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405701
2-amino-4-(2-chloro-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405368

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405826) is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1COc1ccc(Cl)cc1.
What is the InChIKey of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is AFZNOWOOFVODED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7/c1-30-14-7-2-10(8-11(14)9-31-13-5-3-12(22)4-6-13)15-16(20(26)27)18(23)24-19(25)17(15)21(28)29/h2-8H,9H2,1H3,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 444.83 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).