tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate

C25H24ClFO3 — CID 45102540

IUPACtert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2)=CC(=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClFO3/c1-24(2,3)30-23(29)25(27)19(12-9-17-7-5-4-6-8-17)15-21(28)16-22(25)18-10-13-20(26)14-11-18/h4-15,22H,16H2,1-3H3/b12-9+/t22-,25+/m0/s1
InChIKeyOPEARTSSJNEQTK-DFWKMIAUSA-N
MW426.92 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate

tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate (PubChem CID 45102540) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
PubChem CID45102540
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Nametert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2)=CC(=O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClFO3/c1-24(2,3)30-23(29)25(27)19(12-9-17-7-5-4-6-8-17)15-21(28)16-22(25)18-10-13-20(26)14-11-18/h4-15,22H,16H2,1-3H3/b12-9+/t22-,25+/m0/s1
InChIKeyOPEARTSSJNEQTK-DFWKMIAUSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 56.09
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)-2-[(E)-2-(2-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 45101663
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 (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
ditert-butyl 8-(4-chlorophenyl)-2,4-dioxo-1,3-diazaspiro[4.5]decane-1,3-dicarboxylate
CID 23573676
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate
CID 11207712

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate (CID 45102540) is tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2)=CC(=O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is OPEARTSSJNEQTK-DFWKMIAUSA-N. The full InChI is InChI=1S/C25H24ClFO3/c1-24(2,3)30-23(29)25(27)19(12-9-17-7-5-4-6-8-17)15-21(28)16-22(25)18-10-13-20(26)14-11-18/h4-15,22H,16H2,1-3H3/b12-9+/t22-,25+/m0/s1.
What are the key properties of tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 426.92 g/mol, XLogP of 6.09, 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)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 45102540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).