ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate

C18H23BrO3 — CID 86634685

IUPACethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C18H23BrO3/c1-2-22-18(21)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(20)12-19/h7-10,13-14H,2-6,11-12H2,1H3
InChIKeyXDVHCMOUYKHRCY-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.49
Rot. Bonds6

About ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate

ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate (PubChem CID 86634685) has the molecular formula C18H23BrO3 and a molecular weight of 367.28 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
PubChem CID86634685
Molecular FormulaC18H23BrO3
Molecular Weight367.28 g/mol
Exact Mass366.08
IUPAC Nameethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C18H23BrO3/c1-2-22-18(21)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(20)12-19/h7-10,13-14H,2-6,11-12H2,1H3
InChIKeyXDVHCMOUYKHRCY-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
CID 102133235
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate
CID 91058570
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
CID 160827399
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167700697
ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 167580396
ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate
CID 59435501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate (CID 86634685) is ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(C(=O)CBr)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate?
The InChIKey is XDVHCMOUYKHRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO3/c1-2-22-18(21)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(20)12-19/h7-10,13-14H,2-6,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate?
ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate has a molecular weight of 367.28 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 86634685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).