3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one

C13H17BrO2 — CID 134624962

IUPAC3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CCBr)cc1CC
InChIInChI=1S/C13H17BrO2/c1-3-10-9-11(12(15)7-8-14)5-6-13(10)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVYGLJGDGKCZGSR-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.62
Rot. Bonds6

About 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one

3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one (PubChem CID 134624962) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
PubChem CID134624962
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CCBr)cc1CC
InChIInChI=1S/C13H17BrO2/c1-3-10-9-11(12(15)7-8-14)5-6-13(10)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVYGLJGDGKCZGSR-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.62
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

1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 82054209
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
CID 82054206
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
CID 10734825
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one (CID 134624962) is 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one is CCOc1ccc(C(=O)CCBr)cc1CC.
What is the InChIKey of 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one?
The InChIKey is VYGLJGDGKCZGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-10-9-11(12(15)7-8-14)5-6-13(10)16-4-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one?
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one is sourced from PubChem (CID 134624962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).