tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate

C20H19F3O3 — CID 167269756

IUPACtert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate
SMILESC=Cc1ccc(Oc2ccc(C(=O)OC(C)(C)C)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O3/c1-5-13-6-9-15(10-7-13)25-17-11-8-14(12-16(17)20(21,22)23)18(24)26-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyRDRMIOOUBCLOPY-UHFFFAOYSA-N
MW364.36 g/mol
LogP6.10
Rot. Bonds4

About tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate

tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate (PubChem CID 167269756) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate
PubChem CID167269756
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Nametert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate
SMILESC=Cc1ccc(Oc2ccc(C(=O)OC(C)(C)C)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O3/c1-5-13-6-9-15(10-7-13)25-17-11-8-14(12-16(17)20(21,22)23)18(24)26-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyRDRMIOOUBCLOPY-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate (CID 167269756) is tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate is C=Cc1ccc(Oc2ccc(C(=O)OC(C)(C)C)cc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate?
The InChIKey is RDRMIOOUBCLOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-5-13-6-9-15(10-7-13)25-17-11-8-14(12-16(17)20(21,22)23)18(24)26-19(2,3)4/h5-12H,1H2,2-4H3.
What are the key properties of tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate?
tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate has a molecular weight of 364.36 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethenylphenoxy)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 167269756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).