methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate

C16H21BrO2 — CID 19981874

IUPACmethyl 2-bromo-3-(4-cyclohexylphenyl)propanoate
SMILESCOC(=O)C(Br)Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H21BrO2/c1-19-16(18)15(17)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13,15H,2-6,11H2,1H3
InChIKeyWGPCWYKWMCVTJE-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.21
Rot. Bonds4

About methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate

methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate (PubChem CID 19981874) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-cyclohexylphenyl)propanoate
PubChem CID19981874
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Namemethyl 2-bromo-3-(4-cyclohexylphenyl)propanoate
SMILESCOC(=O)C(Br)Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H21BrO2/c1-19-16(18)15(17)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13,15H,2-6,11H2,1H3
InChIKeyWGPCWYKWMCVTJE-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate (CID 19981874) is methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate is COC(=O)C(Br)Cc1ccc(C2CCCCC2)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate?
The InChIKey is WGPCWYKWMCVTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-19-16(18)15(17)11-12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13,15H,2-6,11H2,1H3.
What are the key properties of methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate?
methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate has a molecular weight of 325.25 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-cyclohexylphenyl)propanoate is sourced from PubChem (CID 19981874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).