3-bromo-1-(2,6-diethoxyphenyl)propan-1-one

C13H17BrO3 — CID 134624450

IUPAC3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
SMILESCCOc1cccc(OCC)c1C(=O)CCBr
InChIInChI=1S/C13H17BrO3/c1-3-16-11-6-5-7-12(17-4-2)13(11)10(15)8-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyWOZGMOABXLSHPU-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.45
Rot. Bonds7

About 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one

3-bromo-1-(2,6-diethoxyphenyl)propan-1-one (PubChem CID 134624450) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
PubChem CID134624450
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
SMILESCCOc1cccc(OCC)c1C(=O)CCBr
InChIInChI=1S/C13H17BrO3/c1-3-16-11-6-5-7-12(17-4-2)13(11)10(15)8-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyWOZGMOABXLSHPU-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.45
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-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
3-bromo-1-(2-ethoxy-3-hydroxyphenyl)propan-1-one
CID 134624516
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
1-(2-ethoxy-6-ethylphenyl)ethanone
CID 147544535
1-(2-ethoxy-6-methylphenyl)ethanone
CID 54221624
1-[2-(difluoromethyl)-6-ethoxyphenyl]ethanone
CID 170996692
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
CID 134624591
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one (CID 134624450) is 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one is CCOc1cccc(OCC)c1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one?
The InChIKey is WOZGMOABXLSHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-16-11-6-5-7-12(17-4-2)13(11)10(15)8-9-14/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one?
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one has a molecular weight of 301.18 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-diethoxyphenyl)propan-1-one is sourced from PubChem (CID 134624450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).