tert-butyl 2-ethenoxy-5-fluorobenzoate

C13H15FO3 — CID 171935000

IUPACtert-butyl 2-ethenoxy-5-fluorobenzoate
SMILESC=COc1ccc(F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H15FO3/c1-5-16-11-7-6-9(14)8-10(11)12(15)17-13(2,3)4/h5-8H,1H2,2-4H3
InChIKeyOHZIWHFCSLWLNQ-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl 2-ethenoxy-5-fluorobenzoate

tert-butyl 2-ethenoxy-5-fluorobenzoate (PubChem CID 171935000) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is tert-butyl 2-ethenoxy-5-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-ethenoxy-5-fluorobenzoate
PubChem CID171935000
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nametert-butyl 2-ethenoxy-5-fluorobenzoate
SMILESC=COc1ccc(F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C13H15FO3/c1-5-16-11-7-6-9(14)8-10(11)12(15)17-13(2,3)4/h5-8H,1H2,2-4H3
InChIKeyOHZIWHFCSLWLNQ-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
tert-butyl 5-ethenyl-2-(2,3,4,5,6-pentafluorophenoxy)benzoate
CID 167270724
[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 167728053
2-(4-fluorophenyl)propan-2-yl 5-ethenyl-2-methoxybenzoate
CID 170048837
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
methyl 2-but-3-en-2-yloxy-5-fluorobenzoate
CID 170553481
tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
CID 171393414
methyl 2-ethenoxybenzoate
CID 66368826
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenoxy-5-fluorobenzoate?
The IUPAC name of tert-butyl 2-ethenoxy-5-fluorobenzoate (CID 171935000) is tert-butyl 2-ethenoxy-5-fluorobenzoate.
What is the SMILES notation for tert-butyl 2-ethenoxy-5-fluorobenzoate?
The canonical SMILES for tert-butyl 2-ethenoxy-5-fluorobenzoate is C=COc1ccc(F)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenoxy-5-fluorobenzoate?
The InChIKey is OHZIWHFCSLWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-5-16-11-7-6-9(14)8-10(11)12(15)17-13(2,3)4/h5-8H,1H2,2-4H3.
What are the key properties of tert-butyl 2-ethenoxy-5-fluorobenzoate?
tert-butyl 2-ethenoxy-5-fluorobenzoate has a molecular weight of 238.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenoxy-5-fluorobenzoate is sourced from PubChem (CID 171935000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).