1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone

C13H17BrO4 — CID 63931560

IUPAC1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
SMILESCCOCC(O)COc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C13H17BrO4/c1-3-17-7-11(16)8-18-13-5-4-10(14)6-12(13)9(2)15/h4-6,11,16H,3,7-8H2,1-2H3
InChIKeyGHJMDXKGSUQVBQ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.43
Rot. Bonds7

About 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone

1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone (PubChem CID 63931560) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
PubChem CID63931560
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
SMILESCCOCC(O)COc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C13H17BrO4/c1-3-17-7-11(16)8-18-13-5-4-10(14)6-12(13)9(2)15/h4-6,11,16H,3,7-8H2,1-2H3
InChIKeyGHJMDXKGSUQVBQ-UHFFFAOYSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 113389865
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931
1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone
CID 11759723
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone (CID 63931560) is 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone is CCOCC(O)COc1ccc(Br)cc1C(C)=O.
What is the InChIKey of 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
The InChIKey is GHJMDXKGSUQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-3-17-7-11(16)8-18-13-5-4-10(14)6-12(13)9(2)15/h4-6,11,16H,3,7-8H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone has a molecular weight of 317.18 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone is sourced from PubChem (CID 63931560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).