2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate

C16H20BrO3- — CID 22558638

IUPAC2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(OCC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H21BrO3/c1-11(16(18)19)13-7-8-15(14(17)9-13)20-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,18,19)/p-1
InChIKeyBXDOEIBQCWAWMF-UHFFFAOYSA-M
MW340.24 g/mol
LogP3.26
Rot. Bonds5

About 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate

2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate (PubChem CID 22558638) has the molecular formula C16H20BrO3- and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Name2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
PubChem CID22558638
Molecular FormulaC16H20BrO3-
Molecular Weight340.24 g/mol
Exact Mass339.06
IUPAC Name2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(OCC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H21BrO3/c1-11(16(18)19)13-7-8-15(14(17)9-13)20-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,18,19)/p-1
InChIKeyBXDOEIBQCWAWMF-UHFFFAOYSA-M
XLogP3.26
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22559143
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
2-(2-bromo-4-propan-2-ylphenoxy)-N-cyclopentylacetamide
CID 893611
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
(1R)-1-[4-(cyclopentylmethoxy)-3-methoxyphenyl]ethanamine
CID 55191148
(1S)-1-[4-(cyclopentylmethoxy)-3-fluorophenyl]ethanamine
CID 79034595
1-[4-(cyclopentylmethoxy)-3-methoxyphenyl]ethanamine
CID 61344621
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate?
The IUPAC name of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate (CID 22558638) is 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate.
What is the SMILES notation for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate?
The canonical SMILES for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate is CC(C(=O)[O-])c1ccc(OCC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate?
The InChIKey is BXDOEIBQCWAWMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21BrO3/c1-11(16(18)19)13-7-8-15(14(17)9-13)20-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,18,19)/p-1.
What are the key properties of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate?
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate has a molecular weight of 340.24 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate is sourced from PubChem (CID 22558638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).