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

C24H28F3NO5 — CID 11605157

IUPACtert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCC(C)C(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28F3NO5/c1-14(2)21(30)28(6)16-8-10-17(11-9-16)32-13-15-7-12-18(24(25,26)27)20(29)19(15)22(31)33-23(3,4)5/h7-12,14,29H,13H2,1-6H3
InChIKeyVDMMMBXQNJCJOY-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.56
Rot. Bonds6

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

tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 11605157) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID11605157
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESCC(C)C(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28F3NO5/c1-14(2)21(30)28(6)16-8-10-17(11-9-16)32-13-15-7-12-18(24(25,26)27)20(29)19(15)22(31)33-23(3,4)5/h7-12,14,29H,13H2,1-6H3
InChIKeyVDMMMBXQNJCJOY-UHFFFAOYSA-N
XLogP5.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)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
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-[2-(Trifluoromethyl)phenoxy]benzoic Acid
CID 71563397
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
5-[2-(Difluoromethyl)phenoxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 72725257
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
Tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
CID 11496093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 11605157) is tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is CC(C)C(=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-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is VDMMMBXQNJCJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-14(2)21(30)28(6)16-8-10-17(11-9-16)32-13-15-7-12-18(24(25,26)27)20(29)19(15)22(31)33-23(3,4)5/h7-12,14,29H,13H2,1-6H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[methyl(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 467.48 g/mol, XLogP of 5.56, 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(2-methylpropanoyl)amino]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 11605157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).