methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate

C13H17FO4 — CID 171895424

IUPACmethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H17FO4/c1-7-4-9(14)5-8(2)12(7)13(17)10(15)6-11(16)18-3/h4-5,10,13,15,17H,6H2,1-3H3
InChIKeySHAQLVYQDGBJIE-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate

methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895424) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895424
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Namemethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H17FO4/c1-7-4-9(14)5-8(2)12(7)13(17)10(15)6-11(16)18-3/h4-5,10,13,15,17H,6H2,1-3H3
InChIKeySHAQLVYQDGBJIE-UHFFFAOYSA-N
XLogP1.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895486
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate (CID 171895424) is methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1c(C)cc(F)cc1C.
What is the InChIKey of methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is SHAQLVYQDGBJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-7-4-9(14)5-8(2)12(7)13(17)10(15)6-11(16)18-3/h4-5,10,13,15,17H,6H2,1-3H3.
What are the key properties of methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 256.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).