3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one

C12H15BrO3 — CID 134625052

IUPAC3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
SMILESCCOc1ccc(OC)c(C(=O)CCBr)c1
InChIInChI=1S/C12H15BrO3/c1-3-16-9-4-5-12(15-2)10(8-9)11(14)6-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLUUJYQHTPDXVPA-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.06
Rot. Bonds6

About 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one

3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one (PubChem CID 134625052) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
PubChem CID134625052
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
SMILESCCOc1ccc(OC)c(C(=O)CCBr)c1
InChIInChI=1S/C12H15BrO3/c1-3-16-9-4-5-12(15-2)10(8-9)11(14)6-7-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyLUUJYQHTPDXVPA-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
2-methoxy-5-propoxybenzoic acid
CID 82265622
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
2-bromo-1-[2-methoxy-5-(4-methoxyphenyl)phenyl]ethanone
CID 59113906
1-[5-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134628763

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one (CID 134625052) is 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one is CCOc1ccc(OC)c(C(=O)CCBr)c1.
What is the InChIKey of 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one?
The InChIKey is LUUJYQHTPDXVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-16-9-4-5-12(15-2)10(8-9)11(14)6-7-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one?
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one has a molecular weight of 287.15 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 134625052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).