2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C22H19N3O9 — CID 169407313

IUPAC2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O9/c1-10-3-4-12(13(7-10)25(31)32)9-34-14-6-5-11(8-15(14)33-2)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h3-8H,9H2,1-2H3,(H,27,28)(H,29,30)(H3,23,24,26)
InChIKeyTVIOZUSLLSXGQA-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.82
Rot. Bonds8

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

2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407313) has the molecular formula C22H19N3O9 and a molecular weight of 469.41 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407313
Molecular FormulaC22H19N3O9
Molecular Weight469.41 g/mol
Exact Mass469.11
IUPAC Name2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O9/c1-10-3-4-12(13(7-10)25(31)32)9-34-14-6-5-11(8-15(14)33-2)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h3-8H,9H2,1-2H3,(H,27,28)(H,29,30)(H3,23,24,26)
InChIKeyTVIOZUSLLSXGQA-UHFFFAOYSA-N
XLogP2.82
TPSA195.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
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-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407588
2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406878
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586012
2-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405826
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-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407313) is 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is TVIOZUSLLSXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O9/c1-10-3-4-12(13(7-10)25(31)32)9-34-14-6-5-11(8-15(14)33-2)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h3-8H,9H2,1-2H3,(H,27,28)(H,29,30)(H3,23,24,26).
What are the key properties of 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 469.41 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).