phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate

C24H27F3O4 — CID 177111648

IUPACphenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
SMILESCCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C24H27F3O4/c1-3-23(2,18-10-6-4-7-11-18)30-21-16-17(14-15-20(21)31-24(25,26)27)22(28)29-19-12-8-5-9-13-19/h5,8-9,12-16,18H,3-4,6-7,10-11H2,1-2H3
InChIKeyFFTKBSLEOKLUGR-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.93
Rot. Bonds7

About phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate

phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate (PubChem CID 177111648) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
PubChem CID177111648
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Namephenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
SMILESCCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C24H27F3O4/c1-3-23(2,18-10-6-4-7-11-18)30-21-16-17(14-15-20(21)31-24(25,26)27)22(28)29-19-12-8-5-9-13-19/h5,8-9,12-16,18H,3-4,6-7,10-11H2,1-2H3
InChIKeyFFTKBSLEOKLUGR-UHFFFAOYSA-N
XLogP6.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
CID 177111714
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
CID 177112008
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606
phenyl 3-[(4-prop-1-en-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111269
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843
phenyl 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111738
phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111561
naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate
CID 177112056

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate (CID 177111648) is phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate is CCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)C1CCCCC1.
What is the InChIKey of phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The InChIKey is FFTKBSLEOKLUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4/c1-3-23(2,18-10-6-4-7-11-18)30-21-16-17(14-15-20(21)31-24(25,26)27)22(28)29-19-12-8-5-9-13-19/h5,8-9,12-16,18H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate has a molecular weight of 436.47 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177111648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).