tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate

C19H15F5O3 — CID 167270724

IUPACtert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate
SMILESC=Cc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H15F5O3/c1-5-9-6-7-11(10(8-9)18(25)27-19(2,3)4)26-17-15(23)13(21)12(20)14(22)16(17)24/h5-8H,1H2,2-4H3
InChIKeyBRAMGBXQKLMZGY-UHFFFAOYSA-N
MW386.32 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate

tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate (PubChem CID 167270724) has the molecular formula C19H15F5O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate
PubChem CID167270724
Molecular FormulaC19H15F5O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Nametert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate
SMILESC=Cc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H15F5O3/c1-5-9-6-7-11(10(8-9)18(25)27-19(2,3)4)26-17-15(23)13(21)12(20)14(22)16(17)24/h5-8H,1H2,2-4H3
InChIKeyBRAMGBXQKLMZGY-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate?
The IUPAC name of tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate (CID 167270724) is tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate.
What is the SMILES notation for tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate?
The canonical SMILES for tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate is C=Cc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate?
The InChIKey is BRAMGBXQKLMZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O3/c1-5-9-6-7-11(10(8-9)18(25)27-19(2,3)4)26-17-15(23)13(21)12(20)14(22)16(17)24/h5-8H,1H2,2-4H3.
What are the key properties of tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate?
tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate has a molecular weight of 386.32 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate is sourced from PubChem (CID 167270724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).