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

C23H26F3NO6 — CID 11712487

IUPACtert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCOCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26F3NO6/c1-22(2,3)33-21(30)19-14(6-11-17(20(19)29)23(24,25)26)12-32-16-9-7-15(8-10-16)27(4)18(28)13-31-5/h6-11,29H,12-13H2,1-5H3
InChIKeySKIBTPNRNQXOHJ-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.55
Rot. Bonds7

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

tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 11712487) has the molecular formula C23H26F3NO6 and a molecular weight of 469.46 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID11712487
Molecular FormulaC23H26F3NO6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCOCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26F3NO6/c1-22(2,3)33-21(30)19-14(6-11-17(20(19)29)23(24,25)26)12-32-16-9-7-15(8-10-16)27(4)18(28)13-31-5/h6-11,29H,12-13H2,1-5H3
InChIKeySKIBTPNRNQXOHJ-UHFFFAOYSA-N
XLogP4.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate with MolForge

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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
3-{[(2,3,6-Trimethylphenoxy)acetyl]amino}benzoic acid
CID 731182
4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
CID 122187560
[2-(N-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2362342
5-{[(3,4-Dimethylphenoxy)acetyl]amino}-2-hydroxybenzoic acid
CID 2231577
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxybenzoate
CID 2387667
Methyl 4-tert-butyl-3-[2-(4-hydroxyanilino)-2-oxoethoxy]benzoate
CID 168281133
4-Tert-butyl-3-[2-(4-hydroxyanilino)-2-oxoethoxy]benzoic acid
CID 168284290
Methyl 3-tert-butyl-2-[2-(4-hydroxyanilino)-2-oxoethoxy]benzoate
CID 168294721
3-Tert-butyl-2-[2-(4-hydroxyanilino)-2-oxoethoxy]benzoic acid
CID 168292657
4-[3-Carboxy-5-[2-[4-[3-(methylamino)-3-oxopropyl]anilino]-2-oxoethoxy]phenyl]-2-methoxybenzoic acid
CID 177653172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 11712487) is tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is COCC(=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-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is SKIBTPNRNQXOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6/c1-22(2,3)33-21(30)19-14(6-11-17(20(19)29)23(24,25)26)12-32-16-9-7-15(8-10-16)27(4)18(28)13-31-5/h6-11,29H,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 469.46 g/mol, XLogP of 4.55, 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-[(2-methoxyacetyl)-methylamino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11712487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).