1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one

C15H21BrO3 — CID 104657146

IUPAC1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C15H21BrO3/c1-4-5-11(2)15(17)12-6-7-14(13(16)10-12)19-9-8-18-3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyFDYKTYCQSPUORY-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.09
Rot. Bonds8

About 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one

1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one (PubChem CID 104657146) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one
PubChem CID104657146
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C15H21BrO3/c1-4-5-11(2)15(17)12-6-7-14(13(16)10-12)19-9-8-18-3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyFDYKTYCQSPUORY-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-cyclopropylpropan-1-one
CID 104657118
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
CID 104657186
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
3-bromo-4-(3-bromo-4-propoxyphenyl)-4-oxobutanoic acid
CID 113438044
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
1-(4-bromo-3-methoxyphenyl)-2-methylbutan-1-one
CID 146010926

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one?
The IUPAC name of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one (CID 104657146) is 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one?
The canonical SMILES for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one is CCCC(C)C(=O)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one?
The InChIKey is FDYKTYCQSPUORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-4-5-11(2)15(17)12-6-7-14(13(16)10-12)19-9-8-18-3/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one?
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one has a molecular weight of 329.23 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one is sourced from PubChem (CID 104657146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).