3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one

C16H21BrO2 — CID 22934209

IUPAC3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Br)C2CCCCC2)cc1
InChIInChI=1S/C16H21BrO2/c1-19-14-9-7-13(8-10-14)16(18)11-15(17)12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3
InChIKeySFTLRUAIEGDDSI-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.61
Rot. Bonds5

About 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one

3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one (PubChem CID 22934209) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
PubChem CID22934209
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(Br)C2CCCCC2)cc1
InChIInChI=1S/C16H21BrO2/c1-19-14-9-7-13(8-10-14)16(18)11-15(17)12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3
InChIKeySFTLRUAIEGDDSI-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-3-fluoro-1-(4-methoxyphenyl)propan-1-one
CID 22934178
3-cyclohexyl-3-iodo-1-(4-methoxyphenyl)propan-1-one
CID 22934298
3-amino-3-cyclopropyl-1-(4-methoxyphenyl)propan-1-one
CID 116608794
[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
CID 65020671
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
2-(cyclohexylmethoxy)-1-(4-methoxyphenyl)ethanone
CID 62381534
1-(2-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 63017637
2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495
cyclohexyl-[2-(4-methoxyphenyl)-2-oxoethyl]carbamic acid
CID 175054365
3-bromo-1-(4-methoxyphenyl)heptan-1-one
CID 22934236

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one (CID 22934209) is 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CC(Br)C2CCCCC2)cc1.
What is the InChIKey of 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is SFTLRUAIEGDDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-19-14-9-7-13(8-10-14)16(18)11-15(17)12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3.
What are the key properties of 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one?
3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 325.25 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 22934209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).