tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate

C26H25F3O5S — CID 140521248

IUPACtert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3C(=O)OC(C)(C)C)cc2)s1
InChIInChI=1S/C26H25F3O5S/c1-25(2,3)34-24(31)21-13-18(26(27,28)29)8-5-17(21)15-33-19-9-6-16(7-10-19)22-12-11-20(35-22)14-23(30)32-4/h5-13H,14-15H2,1-4H3
InChIKeyNHWGLKSOYRATDZ-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.68
Rot. Bonds7

About tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate

tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate (PubChem CID 140521248) has the molecular formula C26H25F3O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate
PubChem CID140521248
Molecular FormulaC26H25F3O5S
Molecular Weight506.54 g/mol
Exact Mass506.14
IUPAC Nametert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3C(=O)OC(C)(C)C)cc2)s1
InChIInChI=1S/C26H25F3O5S/c1-25(2,3)34-24(31)21-13-18(26(27,28)29)8-5-17(21)15-33-19-9-6-16(7-10-19)22-12-11-20(35-22)14-23(30)32-4/h5-13H,14-15H2,1-4H3
InChIKeyNHWGLKSOYRATDZ-UHFFFAOYSA-N
XLogP6.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate with MolForge

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Related Compounds

2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221211
3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 158313027
tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate
CID 67119139
2-(4-methoxyphenyl)-5-[4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]thiophene
CID 46181810
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
CID 69128224
(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 67330368
methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770858
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
methyl 2-[2-nitroso-4-(trifluoromethyl)phenyl]acetate
CID 142259735
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 59300676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate (CID 140521248) is tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate is COC(=O)Cc1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3C(=O)OC(C)(C)C)cc2)s1.
What is the InChIKey of tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The InChIKey is NHWGLKSOYRATDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5S/c1-25(2,3)34-24(31)21-13-18(26(27,28)29)8-5-17(21)15-33-19-9-6-16(7-10-19)22-12-11-20(35-22)14-23(30)32-4/h5-13H,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate has a molecular weight of 506.54 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 140521248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).