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

C14H19FO4 — CID 171897215

IUPACethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1c(C)cc(F)cc1C
InChIInChI=1S/C14H19FO4/c1-4-19-12(17)7-11(16)14(18)13-8(2)5-10(15)6-9(13)3/h5-6,11,14,16,18H,4,7H2,1-3H3
InChIKeySOQMITZADKQEEF-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.79
Rot. Bonds5

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

ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897215) has the molecular formula C14H19FO4 and a molecular weight of 270.30 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
PubChem CID171897215
Molecular FormulaC14H19FO4
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Nameethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1c(C)cc(F)cc1C
InChIInChI=1S/C14H19FO4/c1-4-19-12(17)7-11(16)14(18)13-8(2)5-10(15)6-9(13)3/h5-6,11,14,16,18H,4,7H2,1-3H3
InChIKeySOQMITZADKQEEF-UHFFFAOYSA-N
XLogP1.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate (CID 171897215) is ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1c(C)cc(F)cc1C.
What is the InChIKey of ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is SOQMITZADKQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4/c1-4-19-12(17)7-11(16)14(18)13-8(2)5-10(15)6-9(13)3/h5-6,11,14,16,18H,4,7H2,1-3H3.
What are the key properties of ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 270.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).