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

C26H26ClF3O3 — CID 58079327

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C26H26ClF3O3/c1-15-2-3-18(19-4-5-22(27)21(14-19)26(28,29)30)13-20(15)25-23(31)11-17(12-24(25)32)10-16-6-8-33-9-7-16/h2-5,13-14,16-17,31H,6-12H2,1H3
InChIKeyRUIFVSIZVPNMGU-UHFFFAOYSA-N
MW478.94 g/mol
LogP7.40
Rot. Bonds4

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

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079327) has the molecular formula C26H26ClF3O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079327
Molecular FormulaC26H26ClF3O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C26H26ClF3O3/c1-15-2-3-18(19-4-5-22(27)21(14-19)26(28,29)30)13-20(15)25-23(31)11-17(12-24(25)32)10-16-6-8-33-9-7-16/h2-5,13-14,16-17,31H,6-12H2,1H3
InChIKeyRUIFVSIZVPNMGU-UHFFFAOYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-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 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079327) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is RUIFVSIZVPNMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3O3/c1-15-2-3-18(19-4-5-22(27)21(14-19)26(28,29)30)13-20(15)25-23(31)11-17(12-24(25)32)10-16-6-8-33-9-7-16/h2-5,13-14,16-17,31H,6-12H2,1H3.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 478.94 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).