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

C25H23Br2FO3 — CID 45100755

IUPACtert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccc(Br)cc2)=CC(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H23Br2FO3/c1-24(2,3)31-23(30)25(28)18(9-4-16-5-10-19(26)11-6-16)14-21(29)15-22(25)17-7-12-20(27)13-8-17/h4-14,22H,15H2,1-3H3/b9-4+/t22-,25+/m0/s1
InChIKeyAFSLIPUHBCNDEZ-MLLZIKAASA-N
MW550.26 g/mol
LogP6.96
Rot. Bonds4

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

tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 45100755) has the molecular formula C25H23Br2FO3 and a molecular weight of 550.26 g/mol. Its IUPAC name is tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID45100755
Molecular FormulaC25H23Br2FO3
Molecular Weight550.26 g/mol
Exact Mass548.00
IUPAC Nametert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccc(Br)cc2)=CC(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H23Br2FO3/c1-24(2,3)31-23(30)25(28)18(9-4-16-5-10-19(26)11-6-16)14-21(29)15-22(25)17-7-12-20(27)13-8-17/h4-14,22H,15H2,1-3H3/b9-4+/t22-,25+/m0/s1
InChIKeyAFSLIPUHBCNDEZ-MLLZIKAASA-N
XLogP6.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.26
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate (CID 45100755) is tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccc(Br)cc2)=CC(=O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is AFSLIPUHBCNDEZ-MLLZIKAASA-N. The full InChI is InChI=1S/C25H23Br2FO3/c1-24(2,3)31-23(30)25(28)18(9-4-16-5-10-19(26)11-6-16)14-21(29)15-22(25)17-7-12-20(27)13-8-17/h4-14,22H,15H2,1-3H3/b9-4+/t22-,25+/m0/s1.
What are the key properties of tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6S)-6-(4-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 550.26 g/mol, XLogP of 6.96, 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-bromophenyl)-2-[(E)-2-(4-bromophenyl)ethenyl]-1-fluoro-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 45100755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).