4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one

C22H19F3O2 — CID 76807968

IUPAC4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C22H19F3O2/c1-12-5-6-14(13-3-2-4-17(10-13)22(23,24)25)11-18(12)19-20(26)15-7-8-16(9-15)21(19)27/h2-6,10-11,15-16,26H,7-9H2,1H3
InChIKeyCWNWELJEDVMDAU-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.95
Rot. Bonds2

About 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one

4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76807968) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
PubChem CID76807968
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C22H19F3O2/c1-12-5-6-14(13-3-2-4-17(10-13)22(23,24)25)11-18(12)19-20(26)15-7-8-16(9-15)21(19)27/h2-6,10-11,15-16,26H,7-9H2,1H3
InChIKeyCWNWELJEDVMDAU-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one (CID 76807968) is 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is CWNWELJEDVMDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-12-5-6-14(13-3-2-4-17(10-13)22(23,24)25)11-18(12)19-20(26)15-7-8-16(9-15)21(19)27/h2-6,10-11,15-16,26H,7-9H2,1H3.
What are the key properties of 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one?
4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 372.39 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76807968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).