[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C15H14BrFO3 — CID 9110557

IUPAC[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)O[C@H]1CCCCC1=O
InChIInChI=1S/C15H14BrFO3/c16-11-6-7-12(17)10(9-11)5-8-15(19)20-14-4-2-1-3-13(14)18/h5-9,14H,1-4H2/b8-5+/t14-/m0/s1
InChIKeyVXWJTEHHZALKRL-GPAKFWEMSA-N
MW341.18 g/mol
LogP3.66
Rot. Bonds3

About [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 9110557) has the molecular formula C15H14BrFO3 and a molecular weight of 341.18 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID9110557
Molecular FormulaC15H14BrFO3
Molecular Weight341.18 g/mol
Exact Mass340.01
IUPAC Name[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)O[C@H]1CCCCC1=O
InChIInChI=1S/C15H14BrFO3/c16-11-6-7-12(17)10(9-11)5-8-15(19)20-14-4-2-1-3-13(14)18/h5-9,14H,1-4H2/b8-5+/t14-/m0/s1
InChIKeyVXWJTEHHZALKRL-GPAKFWEMSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9116825
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956948
(2-oxocyclohexyl) 3-(5-methylfuran-2-yl)prop-2-enoate
CID 5043248
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650739
[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 4215502
3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide
CID 77109826
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 9110557) is [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)O[C@H]1CCCCC1=O.
What is the InChIKey of [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is VXWJTEHHZALKRL-GPAKFWEMSA-N. The full InChI is InChI=1S/C15H14BrFO3/c16-11-6-7-12(17)10(9-11)5-8-15(19)20-14-4-2-1-3-13(14)18/h5-9,14H,1-4H2/b8-5+/t14-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 341.18 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9110557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).