[2-(4-bromophenyl)-3-hydroxypropyl] acetate

C11H13BrO3 — CID 66718437

IUPAC[2-(4-bromophenyl)-3-hydroxypropyl] acetate
SMILESCC(=O)OCC(CO)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,10,13H,6-7H2,1H3
InChIKeyAADXQKPSUARGCK-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.09
Rot. Bonds4

About [2-(4-bromophenyl)-3-hydroxypropyl] acetate

[2-(4-bromophenyl)-3-hydroxypropyl] acetate (PubChem CID 66718437) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3-hydroxypropyl] acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3-hydroxypropyl] acetate
PubChem CID66718437
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name[2-(4-bromophenyl)-3-hydroxypropyl] acetate
SMILESCC(=O)OCC(CO)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,10,13H,6-7H2,1H3
InChIKeyAADXQKPSUARGCK-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
CID 15668336
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
CID 125479775
2-(4-bromophenyl)-6-methoxyhexan-1-ol
CID 104650630
2-(4-bromophenyl)-3-sulfanylpropan-1-ol
CID 117245035
(3-hydroxy-2-pyridin-2-ylpropyl) acetate
CID 22101011
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
2-(4-bromophenyl)-5,5-dimethylhexan-1-ol
CID 79437377
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3-hydroxypropyl] acetate?
The IUPAC name of [2-(4-bromophenyl)-3-hydroxypropyl] acetate (CID 66718437) is [2-(4-bromophenyl)-3-hydroxypropyl] acetate.
What is the SMILES notation for [2-(4-bromophenyl)-3-hydroxypropyl] acetate?
The canonical SMILES for [2-(4-bromophenyl)-3-hydroxypropyl] acetate is CC(=O)OCC(CO)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-3-hydroxypropyl] acetate?
The InChIKey is AADXQKPSUARGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,10,13H,6-7H2,1H3.
What are the key properties of [2-(4-bromophenyl)-3-hydroxypropyl] acetate?
[2-(4-bromophenyl)-3-hydroxypropyl] acetate has a molecular weight of 273.13 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3-hydroxypropyl] acetate is sourced from PubChem (CID 66718437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).