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

C22H24F3NO5 — CID 11662127

IUPACtert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24F3NO5/c1-13(27)26(5)15-7-9-16(10-8-15)30-12-14-6-11-17(22(23,24)25)19(28)18(14)20(29)31-21(2,3)4/h6-11,28H,12H2,1-5H3
InChIKeyXRYDEEKHRNPJOZ-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.93
Rot. Bonds5

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

tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (PubChem CID 11662127) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
PubChem CID11662127
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Nametert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24F3NO5/c1-13(27)26(5)15-7-9-16(10-8-15)30-12-14-6-11-17(22(23,24)25)19(28)18(14)20(29)31-21(2,3)4/h6-11,28H,12H2,1-5H3
InChIKeyXRYDEEKHRNPJOZ-UHFFFAOYSA-N
XLogP4.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-Butyl 2-[[4-[ethanoyl(Methyl)amino]phenoxy]methyl]-5-(Trifluoromethyl)benzoate
CID 91827511
2-[Methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 58969961
Methyl 5-[2-[2-(dimethylamino)-5-methoxyphenyl]ethyl]-2-hydroxybenzoate
CID 44586774
5-[2-(1,1-Difluoroethyl)phenoxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 72725256
4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
CID 122187560
2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid
CID 162671662
5-(N-(4-Heptylbenzyl)-3-methoxybenzamido)-2-hydroxybenzoic acid
CID 74221915
p-Cymene-2-carboxanilide, 4'-hydroxy-3-methoxy-
CID 19778
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-N-(4-methoxyphenyl)-4-methylhex-4-enamide
CID 52905126
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (CID 11662127) is tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is CC(=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 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The InChIKey is XRYDEEKHRNPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-13(27)26(5)15-7-9-16(10-8-15)30-12-14-6-11-17(22(23,24)25)19(28)18(14)20(29)31-21(2,3)4/h6-11,28H,12H2,1-5H3.
What are the key properties of tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate has a molecular weight of 439.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11662127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).