4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one

C24H22F2O — CID 16759024

IUPAC4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one
SMILESCC12C=C(/C=C/c3ccc(F)cc3)C(C)(C1)C(c1ccc(F)cc1)CC2=O
InChIInChI=1S/C24H22F2O/c1-23-14-18(8-3-16-4-9-19(25)10-5-16)24(2,15-23)21(13-22(23)27)17-6-11-20(26)12-7-17/h3-12,14,21H,13,15H2,1-2H3/b8-3+
InChIKeyMLERNJKRLAOFMP-FPYGCLRLSA-N
MW364.44 g/mol
LogP6.08
Rot. Bonds3

About 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one

4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 16759024) has the molecular formula C24H22F2O and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID16759024
Molecular FormulaC24H22F2O
Molecular Weight364.44 g/mol
Exact Mass364.16
IUPAC Name4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one
SMILESCC12C=C(/C=C/c3ccc(F)cc3)C(C)(C1)C(c1ccc(F)cc1)CC2=O
InChIInChI=1S/C24H22F2O/c1-23-14-18(8-3-16-4-9-19(25)10-5-16)24(2,15-23)21(13-22(23)27)17-6-11-20(26)12-7-17/h3-12,14,21H,13,15H2,1-2H3/b8-3+
InChIKeyMLERNJKRLAOFMP-FPYGCLRLSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one (CID 16759024) is 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one is CC12C=C(/C=C/c3ccc(F)cc3)C(C)(C1)C(c1ccc(F)cc1)CC2=O.
What is the InChIKey of 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is MLERNJKRLAOFMP-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H22F2O/c1-23-14-18(8-3-16-4-9-19(25)10-5-16)24(2,15-23)21(13-22(23)27)17-6-11-20(26)12-7-17/h3-12,14,21H,13,15H2,1-2H3/b8-3+.
What are the key properties of 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one?
4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 364.44 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 16759024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).