methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate

C21H17F3O3S — CID 548157

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate
SMILESCOC(=O)C(O)(c1sc(-c2ccccc2)c(-c2ccccc2)c1C)C(F)(F)F
InChIInChI=1S/C21H17F3O3S/c1-13-16(14-9-5-3-6-10-14)17(15-11-7-4-8-12-15)28-18(13)20(26,19(25)27-2)21(22,23)24/h3-12,26H,1-2H3
InChIKeyQIJYUTZHYXXVQC-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.31
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate (PubChem CID 548157) has the molecular formula C21H17F3O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate
PubChem CID548157
Molecular FormulaC21H17F3O3S
Molecular Weight406.43 g/mol
Exact Mass406.09
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate
SMILESCOC(=O)C(O)(c1sc(-c2ccccc2)c(-c2ccccc2)c1C)C(F)(F)F
InChIInChI=1S/C21H17F3O3S/c1-13-16(14-9-5-3-6-10-14)17(15-11-7-4-8-12-15)28-18(13)20(26,19(25)27-2)21(22,23)24/h3-12,26H,1-2H3
InChIKeyQIJYUTZHYXXVQC-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propionic acid, 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)-, methyl ester
CID 623198
Hydroxy(phenyl)2-thienylacetic acid
CID 12723731
3,4-Bis(4-fluorophenyl)thiophene-2-carboxylic acid
CID 16664390
Hydroxy(phenyl)3-thienylacetic acid
CID 288513
Ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
CID 102575334
Ethyl hydroxy(phenyl)2-thienylacetate
CID 12723730
Methyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 139255820
3-Methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 20648904
2-Phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
CID 22321028
4-(4-Fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylic acid
CID 23051721
3-Ethyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 57067565
4,4,4-Trifluoro-3-hydroxy-3-(5-phenylthiophen-2-yl)butan-2-one
CID 57688594

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate (CID 548157) is methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate is COC(=O)C(O)(c1sc(-c2ccccc2)c(-c2ccccc2)c1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate?
The InChIKey is QIJYUTZHYXXVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3S/c1-13-16(14-9-5-3-6-10-14)17(15-11-7-4-8-12-15)28-18(13)20(26,19(25)27-2)21(22,23)24/h3-12,26H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate has a molecular weight of 406.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-4,5-diphenylthiophen-2-yl)propanoate is sourced from PubChem (CID 548157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).