ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate

C28H28F3NO5 — CID 69350939

IUPACethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C
InChIInChI=1S/C28H28F3NO5/c1-5-35-26(34)27(3,4)37-24-14-13-23(15-18(24)2)36-17-25(33)32-22-11-9-19(10-12-22)20-7-6-8-21(16-20)28(29,30)31/h6-16H,5,17H2,1-4H3,(H,32,33)
InChIKeyGIQGGGSUSFRWLI-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.42
Rot. Bonds9

About ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate (PubChem CID 69350939) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate
PubChem CID69350939
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C
InChIInChI=1S/C28H28F3NO5/c1-5-35-26(34)27(3,4)37-24-14-13-23(15-18(24)2)36-17-25(33)32-22-11-9-19(10-12-22)20-7-6-8-21(16-20)28(29,30)31/h6-16H,5,17H2,1-4H3,(H,32,33)
InChIKeyGIQGGGSUSFRWLI-UHFFFAOYSA-N
XLogP6.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-(4-phenylanilino)ethoxy]phenoxy]propanoate
CID 69346987
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid
CID 69346287
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803
N-(3-chloro-4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757579
ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
CID 69141872
N-[4-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 34431383
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]acetamide
CID 35364913
ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 67072512
ethyl 4-methyl-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzoate
CID 100757931
4-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639153
ethyl 2-methyl-2-[2-methyl-4-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate (CID 69350939) is ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(OCC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate?
The InChIKey is GIQGGGSUSFRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-5-35-26(34)27(3,4)37-24-14-13-23(15-18(24)2)36-17-25(33)32-22-11-9-19(10-12-22)20-7-6-8-21(16-20)28(29,30)31/h6-16H,5,17H2,1-4H3,(H,32,33).
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate has a molecular weight of 515.53 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate is sourced from PubChem (CID 69350939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).