ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate

C11H9F5O3 — CID 24974654

IUPACethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)CC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h4,17H,2-3H2,1H3
InChIKeyBVIUJBDWUGVDPA-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.37
Rot. Bonds4

About ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate

ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 24974654) has the molecular formula C11H9F5O3 and a molecular weight of 284.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID24974654
Molecular FormulaC11H9F5O3
Molecular Weight284.18 g/mol
Exact Mass284.05
IUPAC Nameethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCCOC(=O)CC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h4,17H,2-3H2,1H3
InChIKeyBVIUJBDWUGVDPA-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91731999
ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
CID 103260878
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate
CID 177466391
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 4513854
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
ethyl (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419
ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
CID 66118831
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 24974654) is ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate is CCOC(=O)CC(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is BVIUJBDWUGVDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h4,17H,2-3H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 284.18 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 24974654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).