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

C25H24BrFO3 — CID 45102466

IUPACtert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccc(Br)cc2)=CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H24BrFO3/c1-24(2,3)30-23(29)25(27)19(12-9-17-10-13-20(26)14-11-17)15-21(28)16-22(25)18-7-5-4-6-8-18/h4-15,22H,16H2,1-3H3/b12-9+/t22-,25+/m0/s1
InChIKeyPOQYEGNTVHXEFG-DFWKMIAUSA-N
MW471.37 g/mol
LogP6.20
Rot. Bonds4

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

tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 45102466) 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-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
PubChem CID45102466
Molecular FormulaC25H24BrFO3
Molecular Weight471.37 g/mol
Exact Mass470.09
IUPAC Nametert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccc(Br)cc2)=CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H24BrFO3/c1-24(2,3)30-23(29)25(27)19(12-9-17-10-13-20(26)14-11-17)15-21(28)16-22(25)18-7-5-4-6-8-18/h4-15,22H,16H2,1-3H3/b12-9+/t22-,25+/m0/s1
InChIKeyPOQYEGNTVHXEFG-DFWKMIAUSA-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

Dimethyl 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioate
CID 254454
7-(4-Bromophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 44311171
9-(4-bromophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1187431
5-(4-Bromophenyl)-5-oxo-3-phenylpentanoic acid
CID 45381625
ethyl (E)-2-acetyl-3,5-bis(4-bromophenyl)-2-fluoropent-4-enoate
CID 132489155
tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
CID 45102469
ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
CID 46176819
Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 101908650
tert-butyl (1R,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
CID 134832661
methyl (1R,2S)-2-(4-bromophenyl)-1-fluoro-4-methyl-5-oxo-3-phenylcyclopent-3-ene-1-carboxylate
CID 138979304
Tert-butyl 5-(4-bromophenyl)-4,4-difluoropentanoate
CID 177849976
9-(4-Bromophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 71405470

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (CID 45102466) is tert-butyl (1S,6S)-2-[(E)-2-(4-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-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccc(Br)cc2)=CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is POQYEGNTVHXEFG-DFWKMIAUSA-N. The full InChI is InChI=1S/C25H24BrFO3/c1-24(2,3)30-23(29)25(27)19(12-9-17-10-13-20(26)14-11-17)15-21(28)16-22(25)18-7-5-4-6-8-18/h4-15,22H,16H2,1-3H3/b12-9+/t22-,25+/m0/s1.
What are the key properties of tert-butyl (1S,6S)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6S)-2-[(E)-2-(4-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-(4-bromophenyl)ethenyl]-1-fluoro-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 45102466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).