3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one

C11H13BrO3 — CID 134624807

IUPAC3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
SMILESCCOc1cc(O)cc(C(=O)CCBr)c1
InChIInChI=1S/C11H13BrO3/c1-2-15-10-6-8(5-9(13)7-10)11(14)3-4-12/h5-7,13H,2-4H2,1H3
InChIKeyWFMCZRFTXMAJMG-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.76
Rot. Bonds5

About 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one

3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one (PubChem CID 134624807) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
PubChem CID134624807
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
SMILESCCOc1cc(O)cc(C(=O)CCBr)c1
InChIInChI=1S/C11H13BrO3/c1-2-15-10-6-8(5-9(13)7-10)11(14)3-4-12/h5-7,13H,2-4H2,1H3
InChIKeyWFMCZRFTXMAJMG-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
CID 134624811
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
3-bromo-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
3-ethoxy-5-hydroxy-N-(2-hydroxyethyl)benzamide
CID 153269388
3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
CID 134625671
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one (CID 134624807) is 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one is CCOc1cc(O)cc(C(=O)CCBr)c1.
What is the InChIKey of 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one?
The InChIKey is WFMCZRFTXMAJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-2-15-10-6-8(5-9(13)7-10)11(14)3-4-12/h5-7,13H,2-4H2,1H3.
What are the key properties of 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one?
3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one has a molecular weight of 273.13 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 134624807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).