1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone

C15H21BrO3 — CID 61059118

IUPAC1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1OCCOCCC(C)C
InChIInChI=1S/C15H21BrO3/c1-11(2)6-7-18-8-9-19-15-5-4-13(16)10-14(15)12(3)17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKUCKMOZTRAAEQC-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.09
Rot. Bonds8

About 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone

1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone (PubChem CID 61059118) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
PubChem CID61059118
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1OCCOCCC(C)C
InChIInChI=1S/C15H21BrO3/c1-11(2)6-7-18-8-9-19-15-5-4-13(16)10-14(15)12(3)17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKUCKMOZTRAAEQC-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

5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
5-bromo-2-(3-methylbutoxy)benzamide
CID 67555588
N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
CID 116540998
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689
5-bromo-N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350835
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone (CID 61059118) is 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone is CC(=O)c1cc(Br)ccc1OCCOCCC(C)C.
What is the InChIKey of 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone?
The InChIKey is KUCKMOZTRAAEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-11(2)6-7-18-8-9-19-15-5-4-13(16)10-14(15)12(3)17/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone?
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone 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-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 61059118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).