2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C18H17ClN2O7 — CID 169406525

IUPAC2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=CCOc1cc(Cl)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OCC
InChIInChI=1S/C18H17ClN2O7/c1-3-5-28-11-7-9(19)8(6-10(11)27-4-2)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h3,6-7H,1,4-5H2,2H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyQKTYQWHXPHCALI-UHFFFAOYSA-N
MW408.79 g/mol
LogP2.64
Rot. Bonds8

About 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406525) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406525
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=CCOc1cc(Cl)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OCC
InChIInChI=1S/C18H17ClN2O7/c1-3-5-28-11-7-9(19)8(6-10(11)27-4-2)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h3,6-7H,1,4-5H2,2H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyQKTYQWHXPHCALI-UHFFFAOYSA-N
XLogP2.64
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405383
2-amino-4-(2-ethoxy-4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405540
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-(2,4-dichloro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406073
2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406428
2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406781
2-amino-6-oxo-4-(4-prop-2-enoxy-3-prop-2-enylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406482
2-amino-4-(3-ethoxy-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405078
2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407048
2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406589
2-amino-4-(2-chloro-4-fluoro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407433

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406525) is 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is C=CCOc1cc(Cl)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OCC.
What is the InChIKey of 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QKTYQWHXPHCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-3-5-28-11-7-9(19)8(6-10(11)27-4-2)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h3,6-7H,1,4-5H2,2H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 408.79 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).