1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone

C17H23BrO2 — CID 114457392

IUPAC1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
SMILESCCOc1ccc(C(=O)CC2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-2-20-14-9-10-15(16(18)12-14)17(19)11-13-7-5-3-4-6-8-13/h9-10,12-13H,2-8,11H2,1H3
InChIKeyXSJXDWNWLZPESI-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.39
Rot. Bonds5

About 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone

1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone (PubChem CID 114457392) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone.

Molecular Properties

Compound Name1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
PubChem CID114457392
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
SMILESCCOc1ccc(C(=O)CC2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H23BrO2/c1-2-20-14-9-10-15(16(18)12-14)17(19)11-13-7-5-3-4-6-8-13/h9-10,12-13H,2-8,11H2,1H3
InChIKeyXSJXDWNWLZPESI-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-bromo-4-ethoxyphenyl)-2-cyclopropylpropan-1-one
CID 83154667
1-(4-amino-2-bromophenyl)-2-cyclobutylethanone
CID 103167069
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
2-cyclopentyl-1-(2-ethoxyphenyl)ethanone
CID 115533350
(2-bromo-4-ethoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107949965
1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
CID 103522548
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
cyclohexyl-(4-ethoxy-2-hydroxyphenyl)methanone
CID 12660809
1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206758

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone?
The IUPAC name of 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone (CID 114457392) is 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone.
What is the SMILES notation for 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone?
The canonical SMILES for 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone is CCOc1ccc(C(=O)CC2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone?
The InChIKey is XSJXDWNWLZPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-2-20-14-9-10-15(16(18)12-14)17(19)11-13-7-5-3-4-6-8-13/h9-10,12-13H,2-8,11H2,1H3.
What are the key properties of 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone?
1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone has a molecular weight of 339.27 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone is sourced from PubChem (CID 114457392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).