2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one

C28H30F3N3O2 — CID 71109732

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)CC1=O
InChIInChI=1S/C28H30F3N3O2/c1-4-19-12-17(3)13-20(5-2)26(19)27-24(35)14-18(15-25(27)36)10-11-34-16-23(32-33-34)21-6-8-22(9-7-21)28(29,30)31/h6-9,12-13,16,18,35H,4-5,10-11,14-15H2,1-3H3
InChIKeyWTYABZKOVVCLNM-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.74
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one (PubChem CID 71109732) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one
PubChem CID71109732
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)CC1=O
InChIInChI=1S/C28H30F3N3O2/c1-4-19-12-17(3)13-20(5-2)26(19)27-24(35)14-18(15-25(27)36)10-11-34-16-23(32-33-34)21-6-8-22(9-7-21)28(29,30)31/h6-9,12-13,16,18,35H,4-5,10-11,14-15H2,1-3H3
InChIKeyWTYABZKOVVCLNM-UHFFFAOYSA-N
XLogP6.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[3-(Trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione
CID 25011722
1-Phenyl-2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethanone
CID 49843810
1-[4-[3-(4-Acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone
CID 46218348
[4-[2-(1-Hexyltriazol-4-yl)-3-methylphenyl]phenyl]-phenylmethanone
CID 101514067
2-(2,6-Diethyl-4-methylphenyl)-5-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
CID 71110064
5-[1-[4-(4-Fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90194830
5-[1-[4-(5-Fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90194890
2-(2-Ethynyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
CID 90194893
5-[[4-(3,5-Difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90194894
2-(2-Bromo-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
CID 90194895
5-[[4-(3-Fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90194897
2-(2-Ethenyl-4,6-dimethylphenyl)-5-[1-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxycyclohex-2-en-1-one
CID 90194899

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one (CID 71109732) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one?
The InChIKey is WTYABZKOVVCLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-4-19-12-17(3)13-20(5-2)26(19)27-24(35)14-18(15-25(27)36)10-11-34-16-23(32-33-34)21-6-8-22(9-7-21)28(29,30)31/h6-9,12-13,16,18,35H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one has a molecular weight of 497.56 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).