3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate

C22H18F3O3- — CID 170686022

IUPAC3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate
SMILESO=C([O-])c1ccc(C(F)(F)F)c(OC2(C#Cc3ccccc3)CCCCC2)c1
InChIInChI=1S/C22H19F3O3/c23-22(24,25)18-10-9-17(20(26)27)15-19(18)28-21(12-5-2-6-13-21)14-11-16-7-3-1-4-8-16/h1,3-4,7-10,15H,2,5-6,12-13H2,(H,26,27)/p-1
InChIKeyKPLZLXDLFHLARB-UHFFFAOYSA-M
MW387.38 g/mol
LogP4.20
Rot. Bonds3

About 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate

3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate (PubChem CID 170686022) has the molecular formula C22H18F3O3- and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate
PubChem CID170686022
Molecular FormulaC22H18F3O3-
Molecular Weight387.38 g/mol
Exact Mass387.12
IUPAC Name3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate
SMILESO=C([O-])c1ccc(C(F)(F)F)c(OC2(C#Cc3ccccc3)CCCCC2)c1
InChIInChI=1S/C22H19F3O3/c23-22(24,25)18-10-9-17(20(26)27)15-19(18)28-21(12-5-2-6-13-21)14-11-16-7-3-1-4-8-16/h1,3-4,7-10,15H,2,5-6,12-13H2,(H,26,27)/p-1
InChIKeyKPLZLXDLFHLARB-UHFFFAOYSA-M
XLogP4.20
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686319
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686044
3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686014
3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid
CID 170685941
2-[3-[1-(2-cyclohexylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111565
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686045
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
CID 170442880
3-[(2-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethyl)benzoate
CID 170686106
4-(2-phenylethynyl)benzoate
CID 7176510
3-(2-phenylethynyl)benzoate
CID 6994341

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate (CID 170686022) is 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate is O=C([O-])c1ccc(C(F)(F)F)c(OC2(C#Cc3ccccc3)CCCCC2)c1.
What is the InChIKey of 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate?
The InChIKey is KPLZLXDLFHLARB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19F3O3/c23-22(24,25)18-10-9-17(20(26)27)15-19(18)28-21(12-5-2-6-13-21)14-11-16-7-3-1-4-8-16/h1,3-4,7-10,15H,2,5-6,12-13H2,(H,26,27)/p-1.
What are the key properties of 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate?
3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate has a molecular weight of 387.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).