tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate

C23H26F3NO5S — CID 11591185

IUPACtert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCSCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26F3NO5S/c1-22(2,3)32-21(30)19-14(6-11-17(20(19)29)23(24,25)26)12-31-16-9-7-15(8-10-16)27(4)18(28)13-33-5/h6-11,29H,12-13H2,1-5H3
InChIKeyVDMIOUWHMOIQRD-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate

tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 11591185) has the molecular formula C23H26F3NO5S and a molecular weight of 485.52 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID11591185
Molecular FormulaC23H26F3NO5S
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCSCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26F3NO5S/c1-22(2,3)32-21(30)19-14(6-11-17(20(19)29)23(24,25)26)12-31-16-9-7-15(8-10-16)27(4)18(28)13-33-5/h6-11,29H,12-13H2,1-5H3
InChIKeyVDMIOUWHMOIQRD-UHFFFAOYSA-N
XLogP5.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-Butyl 2-[[4-[ethanoyl(Methyl)amino]phenoxy]methyl]-5-(Trifluoromethyl)benzoate
CID 91827511
Tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11662127
4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
CID 122187560
Tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
CID 11496093
Tert-butyl 6-[[4-[butanoyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11525604
Tert-butyl 6-[[4-[ethyl(methylsulfonyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11526015
Tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11561533
tert-Butyl 2-hydroxy-6-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)-3-(trifluoromethyl)benzoate
CID 11576505
Tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11597893
Tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11605157
Tert-butyl 6-[[4-[cyclopropylsulfonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11605768
Tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]-3-fluorophenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11691543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 11591185) is tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is CSCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is VDMIOUWHMOIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5S/c1-22(2,3)32-21(30)19-14(6-11-17(20(19)29)23(24,25)26)12-31-16-9-7-15(8-10-16)27(4)18(28)13-33-5/h6-11,29H,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 485.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11591185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).