2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H22ClF3O3 — CID 58061174

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H22ClF3O3/c1-4-13-5-7-15(30-20-8-6-14(9-17(20)24)23(25,26)27)10-16(13)21-18(28)11-22(2,3)12-19(21)29/h5-10,28H,4,11-12H2,1-3H3
InChIKeyRRJXSAXUOYQBKE-UHFFFAOYSA-N
MW438.87 g/mol
LogP7.37
Rot. Bonds4

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 58061174) has the molecular formula C23H22ClF3O3 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID58061174
Molecular FormulaC23H22ClF3O3
Molecular Weight438.87 g/mol
Exact Mass438.12
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H22ClF3O3/c1-4-13-5-7-15(30-20-8-6-14(9-17(20)24)23(25,26)27)10-16(13)21-18(28)11-22(2,3)12-19(21)29/h5-10,28H,4,11-12H2,1-3H3
InChIKeyRRJXSAXUOYQBKE-UHFFFAOYSA-N
XLogP7.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
5-[4-ethyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile
CID 58061249
(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 88576254
2-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061238
2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061379
4-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061209
[2-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-5-(trifluoromethyl)phenyl]-methyl-oxoazanium
CID 162545341
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide
CID 150927056
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061466

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 58061174) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RRJXSAXUOYQBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3O3/c1-4-13-5-7-15(30-20-8-6-14(9-17(20)24)23(25,26)27)10-16(13)21-18(28)11-22(2,3)12-19(21)29/h5-10,28H,4,11-12H2,1-3H3.
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 438.87 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 58061174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).