tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

C25H24BrFO3 — CID 45101663

IUPACtert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2Br)=CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H24BrFO3/c1-24(2,3)30-23(29)25(27)19(14-13-18-11-7-8-12-22(18)26)15-20(28)16-21(25)17-9-5-4-6-10-17/h4-15,21H,16H2,1-3H3/b14-13+/t21-,25+/m0/s1
InChIKeyXYJKSZAUFXKJOI-QNRFZWHMSA-N
MW471.37 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 45101663) has the molecular formula C25H24BrFO3 and a molecular weight of 471.37 g/mol. Its IUPAC name is tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
PubChem CID45101663
Molecular FormulaC25H24BrFO3
Molecular Weight471.37 g/mol
Exact Mass470.09
IUPAC Nametert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2Br)=CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H24BrFO3/c1-24(2,3)30-23(29)25(27)19(14-13-18-11-7-8-12-22(18)26)15-20(28)16-21(25)17-9-5-4-6-10-17/h4-15,21H,16H2,1-3H3/b14-13+/t21-,25+/m0/s1
InChIKeyXYJKSZAUFXKJOI-QNRFZWHMSA-N
XLogP6.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate
CID 45100755
tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
CID 45102540
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
CID 11666353
(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
CID 19571273
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (CID 45101663) is tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2Br)=CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is XYJKSZAUFXKJOI-QNRFZWHMSA-N. The full InChI is InChI=1S/C25H24BrFO3/c1-24(2,3)30-23(29)25(27)19(14-13-18-11-7-8-12-22(18)26)15-20(28)16-21(25)17-9-5-4-6-10-17/h4-15,21H,16H2,1-3H3/b14-13+/t21-,25+/m0/s1.
What are the key properties of tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 471.37 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 45101663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).