methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate

C17H17NO6 — CID 54724163

IUPACmethyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(COC(C)=O)cc(O)cc2=O)c1
InChIInChI=1S/C17H17NO6/c1-10-4-5-12(17(22)23-3)6-15(10)18-13(9-24-11(2)19)7-14(20)8-16(18)21/h4-8,20H,9H2,1-3H3
InChIKeyXVITXWVLOJVFPH-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate

methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 54724163) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate
PubChem CID54724163
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namemethyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(COC(C)=O)cc(O)cc2=O)c1
InChIInChI=1S/C17H17NO6/c1-10-4-5-12(17(22)23-3)6-15(10)18-13(9-24-11(2)19)7-14(20)8-16(18)21/h4-8,20H,9H2,1-3H3
InChIKeyXVITXWVLOJVFPH-UHFFFAOYSA-N
XLogP1.70
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
CID 54724193
5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
CID 158581916
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzohydrazide
CID 118443940
methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7870727
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-[4-amino-5-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoate
CID 27536961
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate (CID 54724163) is methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(COC(C)=O)cc(O)cc2=O)c1.
What is the InChIKey of methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate?
The InChIKey is XVITXWVLOJVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-10-4-5-12(17(22)23-3)6-15(10)18-13(9-24-11(2)19)7-14(20)8-16(18)21/h4-8,20H,9H2,1-3H3.
What are the key properties of methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate?
methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 331.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 54724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).