5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile

C24H22F3NO3 — CID 58061249

IUPAC5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H22F3NO3/c1-4-14-5-6-17(10-18(14)22-20(29)11-23(2,3)12-21(22)30)31-16-7-8-19(24(25,26)27)15(9-16)13-28/h5-10,29H,4,11-12H2,1-3H3
InChIKeyXPRAYOFUJPEQQL-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.59
Rot. Bonds4

About 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 58061249) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID58061249
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H22F3NO3/c1-4-14-5-6-17(10-18(14)22-20(29)11-23(2,3)12-21(22)30)31-16-7-8-19(24(25,26)27)15(9-16)13-28/h5-10,29H,4,11-12H2,1-3H3
InChIKeyXPRAYOFUJPEQQL-UHFFFAOYSA-N
XLogP6.59
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061103
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061238
2-[2-ethyl-5-(4-fluorophenoxy)phenyl]-3-hydroxycyclohex-2-en-1-one
CID 58061168
2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061457
4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile
CID 58061170
2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
CID 58061132
2-chloro-4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]benzonitrile
CID 58061543
2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061273
4-[4-ethyl-3-[(1E,4S,7R)-2-hydroxy-3,4,7-trimethyl-9-oxocyclononen-1-yl]phenoxy]benzonitrile
CID 88582855
5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile
CID 91207413
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile (CID 58061249) is 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile is CCc1ccc(Oc2ccc(C(F)(F)F)c(C#N)c2)cc1C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XPRAYOFUJPEQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-4-14-5-6-17(10-18(14)22-20(29)11-23(2,3)12-21(22)30)31-16-7-8-19(24(25,26)27)15(9-16)13-28/h5-10,29H,4,11-12H2,1-3H3.
What are the key properties of 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 429.44 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58061249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).