methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate

C13H14F2O6 — CID 171896454

IUPACmethyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(C(=O)OC)c(F)c1
InChIInChI=1S/C13H14F2O6/c1-20-10(17)5-9(16)12(18)6-3-7(14)11(8(15)4-6)13(19)21-2/h3-4,9,12,16,18H,5H2,1-2H3
InChIKeyIIRAKDXRJPIFHI-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.71
Rot. Bonds5

About methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate

methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate (PubChem CID 171896454) has the molecular formula C13H14F2O6 and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
PubChem CID171896454
Molecular FormulaC13H14F2O6
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Namemethyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(C(=O)OC)c(F)c1
InChIInChI=1S/C13H14F2O6/c1-20-10(17)5-9(16)12(18)6-3-7(14)11(8(15)4-6)13(19)21-2/h3-4,9,12,16,18H,5H2,1-2H3
InChIKeyIIRAKDXRJPIFHI-UHFFFAOYSA-N
XLogP0.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate with MolForge

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Related Compounds

4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate?
The IUPAC name of methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate (CID 171896454) is methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate is COC(=O)CC(O)C(O)c1cc(F)c(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate?
The InChIKey is IIRAKDXRJPIFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O6/c1-20-10(17)5-9(16)12(18)6-3-7(14)11(8(15)4-6)13(19)21-2/h3-4,9,12,16,18H,5H2,1-2H3.
What are the key properties of methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate?
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate has a molecular weight of 304.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate is sourced from PubChem (CID 171896454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).