1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone

C16H23BrO2 — CID 63530428

IUPAC1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
SMILESCCCCC(CC)COc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C16H23BrO2/c1-4-6-7-13(5-2)11-19-16-9-8-14(17)10-15(16)12(3)18/h8-10,13H,4-7,11H2,1-3H3
InChIKeyJDHFEKXRSWYNLV-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.25
Rot. Bonds8

About 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone

1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone (PubChem CID 63530428) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
PubChem CID63530428
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
SMILESCCCCC(CC)COc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C16H23BrO2/c1-4-6-7-13(5-2)11-19-16-9-8-14(17)10-15(16)12(3)18/h8-10,13H,4-7,11H2,1-3H3
InChIKeyJDHFEKXRSWYNLV-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
CID 63420992
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
4-bromo-2-(2-ethylhexoxy)benzenecarboximidamide
CID 114904815
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
CID 174954511
CID 174954511

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone (CID 63530428) is 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone is CCCCC(CC)COc1ccc(Br)cc1C(C)=O.
What is the InChIKey of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone?
The InChIKey is JDHFEKXRSWYNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-4-6-7-13(5-2)11-19-16-9-8-14(17)10-15(16)12(3)18/h8-10,13H,4-7,11H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone?
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone has a molecular weight of 327.26 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone is sourced from PubChem (CID 63530428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).