3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

C26H27F3O3 — CID 58079343

IUPAC3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C26H27F3O3/c1-16-5-6-20(19-3-2-4-21(14-19)26(27,28)29)15-22(16)25-23(30)12-18(13-24(25)31)11-17-7-9-32-10-8-17/h2-6,14-15,17-18,30H,7-13H2,1H3
InChIKeyJMQBZELSUUVTCC-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.75
Rot. Bonds4

About 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079343) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079343
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C26H27F3O3/c1-16-5-6-20(19-3-2-4-21(14-19)26(27,28)29)15-22(16)25-23(30)12-18(13-24(25)31)11-17-7-9-32-10-8-17/h2-6,14-15,17-18,30H,7-13H2,1H3
InChIKeyJMQBZELSUUVTCC-UHFFFAOYSA-N
XLogP6.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079343) is 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is JMQBZELSUUVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-16-5-6-20(19-3-2-4-21(14-19)26(27,28)29)15-22(16)25-23(30)12-18(13-24(25)31)11-17-7-9-32-10-8-17/h2-6,14-15,17-18,30H,7-13H2,1H3.
What are the key properties of 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 444.49 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).