ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate

C27H29F3N2O5 — CID 67072512

IUPACethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2CCO)cc1C
InChIInChI=1S/C27H29F3N2O5/c1-5-35-25(34)26(3,4)37-23-11-10-21(14-17(23)2)36-16-19-15-31-24(32-22(19)12-13-33)18-6-8-20(9-7-18)27(28,29)30/h6-11,14-15,33H,5,12-13,16H2,1-4H3
InChIKeyQJGPFWQREOUWOS-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.31
Rot. Bonds10

About ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 67072512) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID67072512
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Nameethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2CCO)cc1C
InChIInChI=1S/C27H29F3N2O5/c1-5-35-25(34)26(3,4)37-23-11-10-21(14-17(23)2)36-16-19-15-31-24(32-22(19)12-13-33)18-6-8-20(9-7-18)27(28,29)30/h6-11,14-15,33H,5,12-13,16H2,1-4H3
InChIKeyQJGPFWQREOUWOS-UHFFFAOYSA-N
XLogP5.31
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 10297772
ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
CID 10281453
ethyl 2-[4-[2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethoxy]naphthalen-2-yl]oxy-2-methylpropanoate
CID 69037604
ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 86597823
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
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-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
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-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899
2-methyl-2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]methoxy]phenoxy]propanoic acid
CID 11317706
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-[2-oxo-2-(4-phenylanilino)ethoxy]phenoxy]propanoate
CID 69346987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate (CID 67072512) is ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)nc2CCO)cc1C.
What is the InChIKey of ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is QJGPFWQREOUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-5-35-25(34)26(3,4)37-23-11-10-21(14-17(23)2)36-16-19-15-31-24(32-22(19)12-13-33)18-6-8-20(9-7-18)27(28,29)30/h6-11,14-15,33H,5,12-13,16H2,1-4H3.
What are the key properties of ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 518.53 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 67072512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).