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

C20H14Cl2N2O6 — CID 169406405

IUPAC2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)c1C(=O)O
InChIInChI=1S/C20H14Cl2N2O6/c21-12-5-4-9(6-13(12)22)8-30-11-3-1-2-10(7-11)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h1-7H,8H2,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyADYKWDIVEFIGHG-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.91
Rot. Bonds6

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

2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406405) has the molecular formula C20H14Cl2N2O6 and a molecular weight of 449.25 g/mol. Its IUPAC name is 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406405
Molecular FormulaC20H14Cl2N2O6
Molecular Weight449.25 g/mol
Exact Mass448.02
IUPAC Name2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)c1C(=O)O
InChIInChI=1S/C20H14Cl2N2O6/c21-12-5-4-9(6-13(12)22)8-30-11-3-1-2-10(7-11)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h1-7H,8H2,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyADYKWDIVEFIGHG-UHFFFAOYSA-N
XLogP3.91
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406405) is 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is ADYKWDIVEFIGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O6/c21-12-5-4-9(6-13(12)22)8-30-11-3-1-2-10(7-11)14-15(19(26)27)17(23)24-18(25)16(14)20(28)29/h1-7H,8H2,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 449.25 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).