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

C25H28F3NO5 — CID 11698642

IUPACtert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCN(C(=O)CC1CC1)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H28F3NO5/c1-24(2,3)34-23(32)21-16(7-12-19(22(21)31)25(26,27)28)14-33-18-10-8-17(9-11-18)29(4)20(30)13-15-5-6-15/h7-12,15,31H,5-6,13-14H2,1-4H3
InChIKeyRZYVJIZUNSHNHV-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.71
Rot. Bonds7

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

tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (PubChem CID 11698642) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
PubChem CID11698642
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Nametert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
SMILESCN(C(=O)CC1CC1)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H28F3NO5/c1-24(2,3)34-23(32)21-16(7-12-19(22(21)31)25(26,27)28)14-33-18-10-8-17(9-11-18)29(4)20(30)13-15-5-6-15/h7-12,15,31H,5-6,13-14H2,1-4H3
InChIKeyRZYVJIZUNSHNHV-UHFFFAOYSA-N
XLogP5.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-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
4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
CID 122187560
5-(N-(4-Heptylbenzyl)-3-methoxybenzamido)-2-hydroxybenzoic acid
CID 74221915
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 2-hydroxy-6-[[4-[methyl-(2-methylsulfanylacetyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11591185
Tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11597893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate (CID 11698642) is tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is CN(C(=O)CC1CC1)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
The InChIKey is RZYVJIZUNSHNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-24(2,3)34-23(32)21-16(7-12-19(22(21)31)25(26,27)28)14-33-18-10-8-17(9-11-18)29(4)20(30)13-15-5-6-15/h7-12,15,31H,5-6,13-14H2,1-4H3.
What are the key properties of tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate?
tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate has a molecular weight of 479.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[(2-cyclopropylacetyl)-methylamino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11698642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).