ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate

C13H17FO4 — CID 79366102

IUPACethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate
SMILESCCOC(=O)C(F)C(O)(CC)c1ccc(O)cc1
InChIInChI=1S/C13H17FO4/c1-3-13(17,11(14)12(16)18-4-2)9-5-7-10(15)8-6-9/h5-8,11,15,17H,3-4H2,1-2H3
InChIKeySOLODTJMSWAYEZ-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.89
Rot. Bonds5

About ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate

ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate (PubChem CID 79366102) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate
PubChem CID79366102
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate
SMILESCCOC(=O)C(F)C(O)(CC)c1ccc(O)cc1
InChIInChI=1S/C13H17FO4/c1-3-13(17,11(14)12(16)18-4-2)9-5-7-10(15)8-6-9/h5-8,11,15,17H,3-4H2,1-2H3
InChIKeySOLODTJMSWAYEZ-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate
CID 62393285
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 62396805
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
ethyl 2-fluoro-3-hydroxy-3-methylpentanoate
CID 13334105
ethyl (2S)-2-fluoro-3-hydroxy-3-methylbutanoate
CID 124511842
ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid
CID 159350838
ethyl 3-benzyl-2-fluoro-3-hydroxypentanoate
CID 79366919
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate (CID 79366102) is ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate is CCOC(=O)C(F)C(O)(CC)c1ccc(O)cc1.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate?
The InChIKey is SOLODTJMSWAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-3-13(17,11(14)12(16)18-4-2)9-5-7-10(15)8-6-9/h5-8,11,15,17H,3-4H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate?
ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate has a molecular weight of 256.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 79366102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).