trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate

C18H17NO8 — CID 14449914

IUPACtrimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
SMILESCOC(=O)c1cc(=O)n(-c2ccc(C)cc2O)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C18H17NO8/c1-9-5-6-11(12(20)7-9)19-13(21)8-10(16(22)25-2)14(17(23)26-3)15(19)18(24)27-4/h5-8,20H,1-4H3
InChIKeyKSYYQRZQRYRRTH-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.21
Rot. Bonds4

About trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate

trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate (PubChem CID 14449914) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
PubChem CID14449914
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Nametrimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
SMILESCOC(=O)c1cc(=O)n(-c2ccc(C)cc2O)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C18H17NO8/c1-9-5-6-11(12(20)7-9)19-13(21)8-10(16(22)25-2)14(17(23)26-3)15(19)18(24)27-4/h5-8,20H,1-4H3
InChIKeyKSYYQRZQRYRRTH-UHFFFAOYSA-N
XLogP1.21
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.21
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

2-O-ethyl 3-O,4-O-dimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate
CID 14449915
2-(2,5-dimethylpyrrol-1-yl)-5-methylphenol
CID 2125369
dimethyl 2-cyano-6-oxo-1-phenylpyridine-3,4-dicarboxylate
CID 10733861
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate (CID 14449914) is trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate is COC(=O)c1cc(=O)n(-c2ccc(C)cc2O)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
The InChIKey is KSYYQRZQRYRRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8/c1-9-5-6-11(12(20)7-9)19-13(21)8-10(16(22)25-2)14(17(23)26-3)15(19)18(24)27-4/h5-8,20H,1-4H3.
What are the key properties of trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate?
trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate has a molecular weight of 375.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-(2-hydroxy-4-methylphenyl)-6-oxopyridine-2,3,4-tricarboxylate is sourced from PubChem (CID 14449914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).