2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate

C19H19NO8 — CID 14449915

IUPAC2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OC)c(C(=O)OC)cc(=O)n1-c1ccc(C)cc1O
InChIInChI=1S/C19H19NO8/c1-5-28-19(25)16-15(18(24)27-4)11(17(23)26-3)9-14(22)20(16)12-7-6-10(2)8-13(12)21/h6-9,21H,5H2,1-4H3
InChIKeyQKNXFMHQBJBIJS-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.60
Rot. Bonds5

About 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate (PubChem CID 14449915) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
PubChem CID14449915
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OC)c(C(=O)OC)cc(=O)n1-c1ccc(C)cc1O
InChIInChI=1S/C19H19NO8/c1-5-28-19(25)16-15(18(24)27-4)11(17(23)26-3)9-14(22)20(16)12-7-6-10(2)8-13(12)21/h6-9,21H,5H2,1-4H3
InChIKeyQKNXFMHQBJBIJS-UHFFFAOYSA-N
XLogP1.60
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
CID 14449914
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
2-(2,5-dimethylpyrrol-1-yl)-5-methylphenol
CID 2125369
ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
CID 12596796
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
ethyl 4-aminobenzoate;methyl 2-hydroxybenzoate
CID 11186177
methyl 5-amino-1-(2-bromo-4-methylphenyl)-2-ethylimidazole-4-carboxylate
CID 103544566
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977
dimethyl 2-cyano-6-oxo-1-phenylpyridine-3,4-dicarboxylate
CID 10733861

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate (CID 14449915) is 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate is CCOC(=O)c1c(C(=O)OC)c(C(=O)OC)cc(=O)n1-c1ccc(C)cc1O.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
The InChIKey is QKNXFMHQBJBIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO8/c1-5-28-19(25)16-15(18(24)27-4)11(17(23)26-3)9-14(22)20(16)12-7-6-10(2)8-13(12)21/h6-9,21H,5H2,1-4H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate is sourced from PubChem (CID 14449915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).