1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone

C16H21BrO2 — CID 65439529

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
SMILESCOc1cc(C)c(Br)cc1C(=O)CC1CCCCC1
InChIInChI=1S/C16H21BrO2/c1-11-8-16(19-2)13(10-14(11)17)15(18)9-12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3
InChIKeyXWILVEZYBFEOCP-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.92
Rot. Bonds4

About 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone

1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone (PubChem CID 65439529) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
PubChem CID65439529
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
SMILESCOc1cc(C)c(Br)cc1C(=O)CC1CCCCC1
InChIInChI=1S/C16H21BrO2/c1-11-8-16(19-2)13(10-14(11)17)15(18)9-12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3
InChIKeyXWILVEZYBFEOCP-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
2-cycloheptyl-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106682017
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
2-cyclobutyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 103162387
1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
CID 114457392
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone
CID 102826473
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 115797651
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917060
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone (CID 65439529) is 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone is COc1cc(C)c(Br)cc1C(=O)CC1CCCCC1.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone?
The InChIKey is XWILVEZYBFEOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-11-8-16(19-2)13(10-14(11)17)15(18)9-12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone?
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone has a molecular weight of 325.25 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone is sourced from PubChem (CID 65439529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).