ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate

C21H21F5O4 — CID 22261567

IUPACethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C)c(OC(F)(F)C(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C21H21F5O4/c1-3-29-19(28)16(18(27)14-6-8-15(22)9-7-14)10-13-5-4-12(2)17(11-13)30-21(25,26)20(23)24/h4-9,11,16,18,20,27H,3,10H2,1-2H3
InChIKeyXYTGQCKTVYUKQH-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.83
Rot. Bonds9

About ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate (PubChem CID 22261567) has the molecular formula C21H21F5O4 and a molecular weight of 432.39 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
PubChem CID22261567
Molecular FormulaC21H21F5O4
Molecular Weight432.39 g/mol
Exact Mass432.14
IUPAC Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C)c(OC(F)(F)C(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C21H21F5O4/c1-3-29-19(28)16(18(27)14-6-8-15(22)9-7-14)10-13-5-4-12(2)17(11-13)30-21(25,26)20(23)24/h4-9,11,16,18,20,27H,3,10H2,1-2H3
InChIKeyXYTGQCKTVYUKQH-UHFFFAOYSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593244
3-(4-fluorophenyl)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261853
ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593248
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
CID 11530312
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate (CID 22261567) is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate is CCOC(=O)C(Cc1ccc(C)c(OC(F)(F)C(F)F)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The InChIKey is XYTGQCKTVYUKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O4/c1-3-29-19(28)16(18(27)14-6-8-15(22)9-7-14)10-13-5-4-12(2)17(11-13)30-21(25,26)20(23)24/h4-9,11,16,18,20,27H,3,10H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate has a molecular weight of 432.39 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate is sourced from PubChem (CID 22261567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).