1-(2-bromophenyl)-2-octoxyethanone

C16H23BrO2 — CID 43800732

IUPAC1-(2-bromophenyl)-2-octoxyethanone
SMILESCCCCCCCCOCC(=O)c1ccccc1Br
InChIInChI=1S/C16H23BrO2/c1-2-3-4-5-6-9-12-19-13-16(18)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12-13H2,1H3
InChIKeyYNZXPSVPIFTTLM-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.01
Rot. Bonds10

About 1-(2-bromophenyl)-2-octoxyethanone

1-(2-bromophenyl)-2-octoxyethanone (PubChem CID 43800732) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-octoxyethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-octoxyethanone
PubChem CID43800732
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-(2-bromophenyl)-2-octoxyethanone
SMILESCCCCCCCCOCC(=O)c1ccccc1Br
InChIInChI=1S/C16H23BrO2/c1-2-3-4-5-6-9-12-19-13-16(18)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12-13H2,1H3
InChIKeyYNZXPSVPIFTTLM-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
1-(2-bromophenyl)-2-(2-cyclopropylethoxy)ethanone
CID 106203157
2-(2-butoxyethoxy)-1-(2-methylphenyl)ethanone
CID 43800169
1-(2,5-dichlorophenyl)-2-heptoxyethanone
CID 43800122
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800571
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
ethane;propyl 2-bromobenzoate
CID 90697369

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-octoxyethanone?
The IUPAC name of 1-(2-bromophenyl)-2-octoxyethanone (CID 43800732) is 1-(2-bromophenyl)-2-octoxyethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-octoxyethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-octoxyethanone is CCCCCCCCOCC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-octoxyethanone?
The InChIKey is YNZXPSVPIFTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-2-3-4-5-6-9-12-19-13-16(18)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12-13H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-octoxyethanone?
1-(2-bromophenyl)-2-octoxyethanone has a molecular weight of 327.26 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-octoxyethanone is sourced from PubChem (CID 43800732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).