2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone

C18H25BrO2 — CID 65423096

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(C(=O)Cc2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C18H25BrO2/c1-3-4-13-5-8-15(9-6-13)17(20)12-14-7-10-18(21-2)16(19)11-14/h7,10-11,13,15H,3-6,8-9,12H2,1-2H3
InChIKeyMJZCKLOBORLYPT-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.18
Rot. Bonds6

About 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone

2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone (PubChem CID 65423096) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
PubChem CID65423096
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(C(=O)Cc2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C18H25BrO2/c1-3-4-13-5-8-15(9-6-13)17(20)12-14-7-10-18(21-2)16(19)11-14/h7,10-11,13,15H,3-6,8-9,12H2,1-2H3
InChIKeyMJZCKLOBORLYPT-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
2-(3-methylphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65424823
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
CID 107883999
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114964723
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
CID 116563510
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580920
(2-methoxy-5-methylphenyl)-(4-propylcyclohexyl)methanone
CID 65423286

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone (CID 65423096) is 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone is CCCC1CCC(C(=O)Cc2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone?
The InChIKey is MJZCKLOBORLYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-3-4-13-5-8-15(9-6-13)17(20)12-14-7-10-18(21-2)16(19)11-14/h7,10-11,13,15H,3-6,8-9,12H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone?
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone has a molecular weight of 353.30 g/mol, XLogP of 5.18, 6 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-(4-propylcyclohexyl)ethanone is sourced from PubChem (CID 65423096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).