2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate

C18H17BrO6 — CID 157089552

IUPAC2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(O)cc1.O=C(CBr)c1ccc(O)cc1
InChIInChI=1S/C10H10O4.C8H7BrO2/c1-7(11)14-6-10(13)8-2-4-9(12)5-3-8;9-5-8(11)6-1-3-7(10)4-2-6/h2-5,12H,6H2,1H3;1-4,10H,5H2
InChIKeyAEMRJMARUNPTFI-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.11
Rot. Bonds5

About 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate

2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate (PubChem CID 157089552) has the molecular formula C18H17BrO6 and a molecular weight of 409.23 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate
PubChem CID157089552
Molecular FormulaC18H17BrO6
Molecular Weight409.23 g/mol
Exact Mass408.02
IUPAC Name2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(O)cc1.O=C(CBr)c1ccc(O)cc1
InChIInChI=1S/C10H10O4.C8H7BrO2/c1-7(11)14-6-10(13)8-2-4-9(12)5-3-8;9-5-8(11)6-1-3-7(10)4-2-6/h2-5,12H,6H2,1H3;1-4,10H,5H2
InChIKeyAEMRJMARUNPTFI-UHFFFAOYSA-N
XLogP3.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
CID 146008528
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133621
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enyl] acetate
CID 14320460
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
CID 159611000
2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate?
The IUPAC name of 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate (CID 157089552) is 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate?
The canonical SMILES for 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1ccc(O)cc1.O=C(CBr)c1ccc(O)cc1.
What is the InChIKey of 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate?
The InChIKey is AEMRJMARUNPTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C8H7BrO2/c1-7(11)14-6-10(13)8-2-4-9(12)5-3-8;9-5-8(11)6-1-3-7(10)4-2-6/h2-5,12H,6H2,1H3;1-4,10H,5H2.
What are the key properties of 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate?
2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate has a molecular weight of 409.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-hydroxyphenyl)ethanone;[2-(4-hydroxyphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 157089552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).