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

C23H26F3NO5 — CID 11561533

IUPACtert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26F3NO5/c1-6-18(28)27(5)15-8-10-16(11-9-15)31-13-14-7-12-17(23(24,25)26)20(29)19(14)21(30)32-22(2,3)4/h7-12,29H,6,13H2,1-5H3
InChIKeyGZAXWWBHVOXINI-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.32
Rot. Bonds6

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

tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 11561533) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID11561533
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26F3NO5/c1-6-18(28)27(5)15-8-10-16(11-9-15)31-13-14-7-12-17(23(24,25)26)20(29)19(14)21(30)32-22(2,3)4/h7-12,29H,6,13H2,1-5H3
InChIKeyGZAXWWBHVOXINI-UHFFFAOYSA-N
XLogP5.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 11561533) is tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is CCC(=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(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is GZAXWWBHVOXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-6-18(28)27(5)15-8-10-16(11-9-15)31-13-14-7-12-17(23(24,25)26)20(29)19(14)21(30)32-22(2,3)4/h7-12,29H,6,13H2,1-5H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 453.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-6-[[4-[methyl(propanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11561533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).