tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate

C16H23BrO3 — CID 116659255

IUPACtert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
SMILESCC(C)c1cc(Br)ccc1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrO3/c1-11(2)13-10-12(17)6-7-14(13)19-9-8-15(18)20-16(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyYXTFKALXFJKGEM-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate

tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate (PubChem CID 116659255) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
PubChem CID116659255
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Nametert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
SMILESCC(C)c1cc(Br)ccc1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrO3/c1-11(2)13-10-12(17)6-7-14(13)19-9-8-15(18)20-16(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyYXTFKALXFJKGEM-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
3-(4-bromo-2-propan-2-ylphenoxy)-N,N-dimethylpropanamide
CID 115402117
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251
5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide
CID 115401860
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
CID 55191169
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate?
The IUPAC name of tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate (CID 116659255) is tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate is CC(C)c1cc(Br)ccc1OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate?
The InChIKey is YXTFKALXFJKGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-11(2)13-10-12(17)6-7-14(13)19-9-8-15(18)20-16(3,4)5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate?
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate has a molecular weight of 343.26 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 116659255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).