2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone

C14H19BrO4 — CID 163445811

IUPAC2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone
SMILESCOCC(O)COc1cc(C)c(C(=O)CBr)c(C)c1
InChIInChI=1S/C14H19BrO4/c1-9-4-12(19-8-11(16)7-18-3)5-10(2)14(9)13(17)6-15/h4-5,11,16H,6-8H2,1-3H3
InChIKeyBCKGBXLJRXSHQF-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.27
Rot. Bonds7

About 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone

2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 163445811) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone
PubChem CID163445811
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone
SMILESCOCC(O)COc1cc(C)c(C(=O)CBr)c(C)c1
InChIInChI=1S/C14H19BrO4/c1-9-4-12(19-8-11(16)7-18-3)5-10(2)14(9)13(17)6-15/h4-5,11,16H,6-8H2,1-3H3
InChIKeyBCKGBXLJRXSHQF-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;2-bromo-1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone;1-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]ethanone
CID 160562712
3-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propane-1,2-diol;2-bromo-1-[4-(2,2-dihydroxyethoxy)-2,6-dimethylphenyl]ethanone;ethanol
CID 158217215
1-[4-(2-amino-1,3-thiazol-4-yl)-3,5-dimethylphenoxy]propan-2-ol;2-bromo-1-[4-(2-hydroxypropoxy)-2,6-dimethylphenyl]ethanone;ethanol
CID 159221663
acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
CID 160806718
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
ethane;1-methoxy-3-phenoxypropan-2-ol;naphthalene;propane
CID 91084100
2-bromo-5-[(2R)-3-methoxy-2-methylpropoxy]-1,3-dimethylbenzene
CID 90065369

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone (CID 163445811) is 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone is COCC(O)COc1cc(C)c(C(=O)CBr)c(C)c1.
What is the InChIKey of 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is BCKGBXLJRXSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-9-4-12(19-8-11(16)7-18-3)5-10(2)14(9)13(17)6-15/h4-5,11,16H,6-8H2,1-3H3.
What are the key properties of 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone?
2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 331.21 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(2-hydroxy-3-methoxypropoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 163445811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).