2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone

C15H19BrO2 — CID 54971754

IUPAC2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
SMILESCOc1ccc(CC(=O)C2CCCCC2)cc1Br
InChIInChI=1S/C15H19BrO2/c1-18-15-8-7-11(9-13(15)16)10-14(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyQOYYXQZTBOKYFK-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.15
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone

2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone (PubChem CID 54971754) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
PubChem CID54971754
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
SMILESCOc1ccc(CC(=O)C2CCCCC2)cc1Br
InChIInChI=1S/C15H19BrO2/c1-18-15-8-7-11(9-13(15)16)10-14(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyQOYYXQZTBOKYFK-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 116580018
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CID 114964723
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
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1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
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1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-4-methoxyphenyl)ethanone
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CID 80601651
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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone (CID 54971754) is 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone is COc1ccc(CC(=O)C2CCCCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone?
The InChIKey is QOYYXQZTBOKYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-18-15-8-7-11(9-13(15)16)10-14(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone?
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone has a molecular weight of 311.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone is sourced from PubChem (CID 54971754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).