[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate

C16H19BrO3 — CID 23733164

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H19BrO3/c17-14-7-3-6-13(10-14)15(18)11-20-16(19)9-8-12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2
InChIKeyVGNUNVXYYHZMHX-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.15
Rot. Bonds6

About [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate

[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate (PubChem CID 23733164) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
PubChem CID23733164
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H19BrO3/c17-14-7-3-6-13(10-14)15(18)11-20-16(19)9-8-12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2
InChIKeyVGNUNVXYYHZMHX-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
phenacyl 11-cycloheptyl(1113C)undecanoate
CID 10549123
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
[2-(4-benzamidophenyl)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7628553
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197048
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751571
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23856170
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815750

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate (CID 23733164) is [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate is O=C(CCC1CCCC1)OCC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate?
The InChIKey is VGNUNVXYYHZMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-14-7-3-6-13(10-14)15(18)11-20-16(19)9-8-12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate?
[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate has a molecular weight of 339.23 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 23733164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).