ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate

C13H17FO4 — CID 171896910

IUPACethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(F)ccc1C
InChIInChI=1S/C13H17FO4/c1-3-18-12(16)7-11(15)13(17)10-6-9(14)5-4-8(10)2/h4-6,11,13,15,17H,3,7H2,1-2H3
InChIKeyRGIKSRRJEKGNBT-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.48
Rot. Bonds5

About ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate

ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171896910) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
PubChem CID171896910
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Nameethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(F)ccc1C
InChIInChI=1S/C13H17FO4/c1-3-18-12(16)7-11(15)13(17)10-6-9(14)5-4-8(10)2/h4-6,11,13,15,17H,3,7H2,1-2H3
InChIKeyRGIKSRRJEKGNBT-UHFFFAOYSA-N
XLogP1.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.48
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
4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878533
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate (CID 171896910) is ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(F)ccc1C.
What is the InChIKey of ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is RGIKSRRJEKGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-3-18-12(16)7-11(15)13(17)10-6-9(14)5-4-8(10)2/h4-6,11,13,15,17H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 256.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).