2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone

C21H23BrO2 — CID 58782300

IUPAC2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
SMILESO=C(CBr)c1ccc(OCc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H23BrO2/c22-14-21(23)19-10-12-20(13-11-19)24-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h6-13,17H,1-5,14-15H2
InChIKeyKQCMWFLDLCRWMT-UHFFFAOYSA-N
MW387.32 g/mol
LogP5.89
Rot. Bonds6

About 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone

2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone (PubChem CID 58782300) has the molecular formula C21H23BrO2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
PubChem CID58782300
Molecular FormulaC21H23BrO2
Molecular Weight387.32 g/mol
Exact Mass386.09
IUPAC Name2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
SMILESO=C(CBr)c1ccc(OCc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H23BrO2/c22-14-21(23)19-10-12-20(13-11-19)24-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h6-13,17H,1-5,14-15H2
InChIKeyKQCMWFLDLCRWMT-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.89
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

2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
1-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-2-pyridin-4-ylethanone
CID 118408149
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 23931842
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21084282
1-[4-(4-cyclohexylphenoxy)phenyl]propan-1-one
CID 159588283
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468729
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
(4-cyclohexylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126185466
1-[4-(4-cyclopentylphenoxy)phenyl]propan-1-one
CID 157293916

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone (CID 58782300) is 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone is O=C(CBr)c1ccc(OCc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone?
The InChIKey is KQCMWFLDLCRWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO2/c22-14-21(23)19-10-12-20(13-11-19)24-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h6-13,17H,1-5,14-15H2.
What are the key properties of 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone?
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone has a molecular weight of 387.32 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 58782300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).