ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate

C20H15F4NO3 — CID 72712952

IUPACethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1cc(F)ccc1-c1ccc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C20H15F4NO3/c1-2-28-18(26)19(27,20(22,23)24)15-11-13(21)8-9-14(15)17-10-7-12-5-3-4-6-16(12)25-17/h3-11,27H,2H2,1H3
InChIKeyFQDSSDDSUCRTNR-UHFFFAOYSA-N
MW393.34 g/mol
LogP4.35
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate

ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate (PubChem CID 72712952) has the molecular formula C20H15F4NO3 and a molecular weight of 393.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate
PubChem CID72712952
Molecular FormulaC20H15F4NO3
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Nameethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1cc(F)ccc1-c1ccc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C20H15F4NO3/c1-2-28-18(26)19(27,20(22,23)24)15-11-13(21)8-9-14(15)17-10-7-12-5-3-4-6-16(12)25-17/h3-11,27H,2H2,1H3
InChIKeyFQDSSDDSUCRTNR-UHFFFAOYSA-N
XLogP4.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 72713148
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
bis(2-(2,4-difluorophenyl)quinoline);iridium
CID 175385280
2-(4-fluoro-2-iodophenyl)quinoline
CID 163529104
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947
ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate
CID 90750396
ethyl 2-[3-(2,4-dihydroxyphenyl)-4-quinolin-2-ylpyrazol-1-yl]acetate
CID 3981923
bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid
CID 175117825
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 2-(2-quinolin-2-yl-1,3-thiazol-4-yl)acetate
CID 80573402

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate (CID 72712952) is ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate is CCOC(=O)C(O)(c1cc(F)ccc1-c1ccc2ccccc2n1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate?
The InChIKey is FQDSSDDSUCRTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO3/c1-2-28-18(26)19(27,20(22,23)24)15-11-13(21)8-9-14(15)17-10-7-12-5-3-4-6-16(12)25-17/h3-11,27H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate?
ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate has a molecular weight of 393.34 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate is sourced from PubChem (CID 72712952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).