3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one

C21H17F3O3 — CID 23086720

IUPAC3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1CC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3O3/c22-21(23,24)16-8-4-7-14(9-16)18(25)12-17-19(26)10-15(11-20(17)27)13-5-2-1-3-6-13/h1-9,15,26H,10-12H2
InChIKeyNRFZFXONTULOCW-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.24
Rot. Bonds4

About 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 23086720) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one
PubChem CID23086720
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1CC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3O3/c22-21(23,24)16-8-4-7-14(9-16)18(25)12-17-19(26)10-15(11-20(17)27)13-5-2-1-3-6-13/h1-9,15,26H,10-12H2
InChIKeyNRFZFXONTULOCW-UHFFFAOYSA-N
XLogP5.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one (CID 23086720) is 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1CC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is NRFZFXONTULOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3/c22-21(23,24)16-8-4-7-14(9-16)18(25)12-17-19(26)10-15(11-20(17)27)13-5-2-1-3-6-13/h1-9,15,26H,10-12H2.
What are the key properties of 3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 374.36 g/mol, XLogP of 5.24, 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-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 23086720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).