3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one

C11H12BrClO2 — CID 134624497

IUPAC3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CCBr)c(Cl)c1
InChIInChI=1S/C11H12BrClO2/c1-2-15-8-3-4-9(10(13)7-8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyWQRAEQMTVMDVCU-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.71
Rot. Bonds5

About 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one

3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one (PubChem CID 134624497) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
PubChem CID134624497
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CCBr)c(Cl)c1
InChIInChI=1S/C11H12BrClO2/c1-2-15-8-3-4-9(10(13)7-8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyWQRAEQMTVMDVCU-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
1-(2-chloro-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82267623
(2-chloro-4-ethoxyphenyl)-cyclopropylmethanone
CID 82267627
3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one
CID 130783069
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
CID 154112180
1-(2,4-dichlorophenyl)-2-(3-ethoxyphenoxy)ethanone
CID 62335593
methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
CID 82551811
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one (CID 134624497) is 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one is CCOc1ccc(C(=O)CCBr)c(Cl)c1.
What is the InChIKey of 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one?
The InChIKey is WQRAEQMTVMDVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-2-15-8-3-4-9(10(13)7-8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one?
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one has a molecular weight of 291.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 134624497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).