methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate

C12H13FO5 — CID 117393527

IUPACmethyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C(O)C(=O)OC)cc(F)c1C
InChIInChI=1S/C12H13FO5/c1-6-8(11(15)17-2)4-7(5-9(6)13)10(14)12(16)18-3/h4-5,10,14H,1-3H3
InChIKeySTCAJRHCNZELAF-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.13
Rot. Bonds3

About methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate

methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate (PubChem CID 117393527) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
PubChem CID117393527
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Namemethyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C(O)C(=O)OC)cc(F)c1C
InChIInChI=1S/C12H13FO5/c1-6-8(11(15)17-2)4-7(5-9(6)13)10(14)12(16)18-3/h4-5,10,14H,1-3H3
InChIKeySTCAJRHCNZELAF-UHFFFAOYSA-N
XLogP1.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl 2-(3-fluoro-4-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117328416
3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117449817
methyl 2-(4-chloro-3-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117374794
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 2-(3,4-dihydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117302652
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate?
The IUPAC name of methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate (CID 117393527) is methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate is COC(=O)c1cc(C(O)C(=O)OC)cc(F)c1C.
What is the InChIKey of methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate?
The InChIKey is STCAJRHCNZELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-6-8(11(15)17-2)4-7(5-9(6)13)10(14)12(16)18-3/h4-5,10,14H,1-3H3.
What are the key properties of methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate?
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate has a molecular weight of 256.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate is sourced from PubChem (CID 117393527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).