2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone

C14H17BrO2 — CID 104752208

IUPAC2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
SMILESCc1cc(OCC(=O)C2CCCC2)ccc1Br
InChIInChI=1S/C14H17BrO2/c1-10-8-12(6-7-13(10)15)17-9-14(16)11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyXAUJCNKJSUKKNS-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone

2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone (PubChem CID 104752208) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
PubChem CID104752208
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
SMILESCc1cc(OCC(=O)C2CCCC2)ccc1Br
InChIInChI=1S/C14H17BrO2/c1-10-8-12(6-7-13(10)15)17-9-14(16)11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyXAUJCNKJSUKKNS-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
1-cyclohexyl-2-(3,4-dimethylphenoxy)ethanone
CID 115582250
N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925438
2-(4-bromophenoxy)-1-cyclohexylethanone
CID 115582228
2-(2-bromo-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104705269
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 730217
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
2-(4-bromo-3-methylphenoxy)-N-(oxan-4-yl)acetamide
CID 81301243
1-cyclohexyl-2-(3,5-dimethoxyphenoxy)ethanone
CID 115582293
1-cyclopentyl-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 104751881
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone (CID 104752208) is 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone is Cc1cc(OCC(=O)C2CCCC2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone?
The InChIKey is XAUJCNKJSUKKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-10-8-12(6-7-13(10)15)17-9-14(16)11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone?
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone has a molecular weight of 297.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone is sourced from PubChem (CID 104752208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).