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

C21H24N2O7 — CID 169406428

IUPAC2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=CCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(OCC)c1OCCC
InChIInChI=1S/C21H24N2O7/c1-4-7-11-9-12(10-13(29-6-3)17(11)30-8-5-2)14-15(20(25)26)18(22)23-19(24)16(14)21(27)28/h4,9-10H,1,5-8H2,2-3H3,(H,25,26)(H,27,28)(H3,22,23,24)
InChIKeyQMGGYZDQXCHNKR-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.94
Rot. Bonds10

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

2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406428) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406428
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESC=CCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(OCC)c1OCCC
InChIInChI=1S/C21H24N2O7/c1-4-7-11-9-12(10-13(29-6-3)17(11)30-8-5-2)14-15(20(25)26)18(22)23-19(24)16(14)21(27)28/h4,9-10H,1,5-8H2,2-3H3,(H,25,26)(H,27,28)(H3,22,23,24)
InChIKeyQMGGYZDQXCHNKR-UHFFFAOYSA-N
XLogP2.94
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.94
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-(3,4-dimethoxy-5-prop-2-enylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406145
2-amino-6-oxo-4-(4-prop-2-enoxy-3-prop-2-enylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406482
2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406589
2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406525
2-amino-4-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406165
2-amino-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406832
2-amino-6-oxo-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406143
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
5-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169403417
2-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-3H-quinazolin-4-one
CID 168551953
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405990

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406428) is 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is C=CCc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(OCC)c1OCCC.
What is the InChIKey of 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QMGGYZDQXCHNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-7-11-9-12(10-13(29-6-3)17(11)30-8-5-2)14-15(20(25)26)18(22)23-19(24)16(14)21(27)28/h4,9-10H,1,5-8H2,2-3H3,(H,25,26)(H,27,28)(H3,22,23,24).
What are the key properties of 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).