[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C28H27F3O5 — CID 70590063

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H27F3O5/c1-18(26(33)34-17-25(32)19-5-7-20(8-6-19)27(2,3)4)35-22-13-15-24(16-14-22)36-23-11-9-21(10-12-23)28(29,30)31/h5-16,18H,17H2,1-4H3
InChIKeyKGGZOIYCLQVYGQ-UHFFFAOYSA-N
MW500.51 g/mol
LogP6.99
Rot. Bonds8

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 70590063) has the molecular formula C28H27F3O5 and a molecular weight of 500.51 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID70590063
Molecular FormulaC28H27F3O5
Molecular Weight500.51 g/mol
Exact Mass500.18
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H27F3O5/c1-18(26(33)34-17-25(32)19-5-7-20(8-6-19)27(2,3)4)35-22-13-15-24(16-14-22)36-23-11-9-21(10-12-23)28(29,30)31/h5-16,18H,17H2,1-4H3
InChIKeyKGGZOIYCLQVYGQ-UHFFFAOYSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
CID 4121287
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-acetylphenoxy)propanoate
CID 4882816
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate
CID 2471598

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 70590063) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is KGGZOIYCLQVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O5/c1-18(26(33)34-17-25(32)19-5-7-20(8-6-19)27(2,3)4)35-22-13-15-24(16-14-22)36-23-11-9-21(10-12-23)28(29,30)31/h5-16,18H,17H2,1-4H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 500.51 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 70590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).