phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate

C22H19F3O5 — CID 177111561

IUPACphenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
SMILESC=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CC2CCC1O2
InChIInChI=1S/C22H19F3O5/c1-2-21(13-16-9-11-19(21)27-16)29-18-12-14(8-10-17(18)30-22(23,24)25)20(26)28-15-6-4-3-5-7-15/h2-8,10,12,16,19H,1,9,11,13H2
InChIKeyCEOJWCFRTWIGOZ-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.06
Rot. Bonds6

About phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate

phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate (PubChem CID 177111561) has the molecular formula C22H19F3O5 and a molecular weight of 420.38 g/mol. Its IUPAC name is phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
PubChem CID177111561
Molecular FormulaC22H19F3O5
Molecular Weight420.38 g/mol
Exact Mass420.12
IUPAC Namephenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
SMILESC=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CC2CCC1O2
InChIInChI=1S/C22H19F3O5/c1-2-21(13-16-9-11-19(21)27-16)29-18-12-14(8-10-17(18)30-22(23,24)25)20(26)28-15-6-4-3-5-7-15/h2-8,10,12,16,19H,1,9,11,13H2
InChIKeyCEOJWCFRTWIGOZ-UHFFFAOYSA-N
XLogP5.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid
CID 170685933
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
CID 177111795
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-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
CID 177112008
phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
CID 177111714

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate (CID 177111561) is phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate is C=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CC2CCC1O2.
What is the InChIKey of phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate?
The InChIKey is CEOJWCFRTWIGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O5/c1-2-21(13-16-9-11-19(21)27-16)29-18-12-14(8-10-17(18)30-22(23,24)25)20(26)28-15-6-4-3-5-7-15/h2-8,10,12,16,19H,1,9,11,13H2.
What are the key properties of phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate?
phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate has a molecular weight of 420.38 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177111561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).