phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate

C22H21F3O4 — CID 177111730

IUPACphenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
SMILESC=C(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C22H21F3O4/c1-15(2)21(12-6-7-13-21)28-19-14-16(10-11-18(19)29-22(23,24)25)20(26)27-17-8-4-3-5-9-17/h3-5,8-11,14H,1,6-7,12-13H2,2H3
InChIKeyUIICWPALSLKYCS-UHFFFAOYSA-N
MW406.40 g/mol
LogP6.07
Rot. Bonds6

About phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate

phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate (PubChem CID 177111730) has the molecular formula C22H21F3O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
PubChem CID177111730
Molecular FormulaC22H21F3O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Namephenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
SMILESC=C(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C22H21F3O4/c1-15(2)21(12-6-7-13-21)28-19-14-16(10-11-18(19)29-22(23,24)25)20(26)27-17-8-4-3-5-9-17/h3-5,8-11,14H,1,6-7,12-13H2,2H3
InChIKeyUIICWPALSLKYCS-UHFFFAOYSA-N
XLogP6.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
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-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843
phenyl 3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111561
phenyl 3-[(4-ethenyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111738
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-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate (CID 177111730) is phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate is C=C(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate?
The InChIKey is UIICWPALSLKYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4/c1-15(2)21(12-6-7-13-21)28-19-14-16(10-11-18(19)29-22(23,24)25)20(26)27-17-8-4-3-5-9-17/h3-5,8-11,14H,1,6-7,12-13H2,2H3.
What are the key properties of phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate?
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate has a molecular weight of 406.40 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177111730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).