[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate

C22H21BrO3 — CID 16758563

IUPAC[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
SMILESO=C1CCCC=C1[C@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrO3/c23-18-13-11-17(12-14-18)22(25)26-21(19-8-4-5-9-20(19)24)15-10-16-6-2-1-3-7-16/h1-3,6-8,11-14,21H,4-5,9-10,15H2/t21-/m0/s1
InChIKeyREDRSNYMDWYJDJ-NRFANRHFSA-N
MW413.31 g/mol
LogP5.29
Rot. Bonds6

About [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate

[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate (PubChem CID 16758563) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
PubChem CID16758563
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
SMILESO=C1CCCC=C1[C@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrO3/c23-18-13-11-17(12-14-18)22(25)26-21(19-8-4-5-9-20(19)24)15-10-16-6-2-1-3-7-16/h1-3,6-8,11-14,21H,4-5,9-10,15H2/t21-/m0/s1
InChIKeyREDRSNYMDWYJDJ-NRFANRHFSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate?
The IUPAC name of [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate (CID 16758563) is [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate.
What is the SMILES notation for [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate?
The canonical SMILES for [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate is O=C1CCCC=C1[C@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate?
The InChIKey is REDRSNYMDWYJDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21BrO3/c23-18-13-11-17(12-14-18)22(25)26-21(19-8-4-5-9-20(19)24)15-10-16-6-2-1-3-7-16/h1-3,6-8,11-14,21H,4-5,9-10,15H2/t21-/m0/s1.
What are the key properties of [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate?
[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate has a molecular weight of 413.31 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate is sourced from PubChem (CID 16758563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).