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

C29H30F3NO4 — CID 69347184

IUPACethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCC(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C29H30F3NO4/c1-5-36-27(35)28(3,4)37-25-16-6-20(18-19(25)2)7-17-26(34)33-24-14-10-22(11-15-24)21-8-12-23(13-9-21)29(30,31)32/h6,8-16,18H,5,7,17H2,1-4H3,(H,33,34)
InChIKeyAEKWUWAQFDTTFI-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.97
Rot. Bonds9

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

ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate (PubChem CID 69347184) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
PubChem CID69347184
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCC(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C29H30F3NO4/c1-5-36-27(35)28(3,4)37-25-16-6-20(18-19(25)2)7-17-26(34)33-24-14-10-22(11-15-24)21-8-12-23(13-9-21)29(30,31)32/h6,8-16,18H,5,7,17H2,1-4H3,(H,33,34)
InChIKeyAEKWUWAQFDTTFI-UHFFFAOYSA-N
XLogP6.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate
CID 69350939
ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
CID 69346990
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-(4-phenylanilino)ethoxy]phenoxy]propanoate
CID 69346987
ethyl 2-methyl-2-[2-methyl-4-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899
ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
CID 18448411
ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
CID 69141872
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
CID 58907085
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
ethyl 2-[4-(2-aminopropyl)-2-methylphenoxy]-2-methylpropanoate
CID 69346234
2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
CID 11605483
ethyl 2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-3-enoxy]phenoxy]propanoate
CID 10302124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate (CID 69347184) is ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CCC(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate?
The InChIKey is AEKWUWAQFDTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-5-36-27(35)28(3,4)37-25-16-6-20(18-19(25)2)7-17-26(34)33-24-14-10-22(11-15-24)21-8-12-23(13-9-21)29(30,31)32/h6,8-16,18H,5,7,17H2,1-4H3,(H,33,34).
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate has a molecular weight of 513.56 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate is sourced from PubChem (CID 69347184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).