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

C22H23F3O4 — CID 177111846

IUPACphenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate
SMILESCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)C1CCCC1
InChIInChI=1S/C22H23F3O4/c1-21(2,16-8-6-7-9-16)28-19-14-15(12-13-18(19)29-22(23,24)25)20(26)27-17-10-4-3-5-11-17/h3-5,10-14,16H,6-9H2,1-2H3
InChIKeyWOIOUTLVAIOGJE-UHFFFAOYSA-N
MW408.42 g/mol
LogP6.15
Rot. Bonds6

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

phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate (PubChem CID 177111846) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate
PubChem CID177111846
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Namephenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate
SMILESCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)C1CCCC1
InChIInChI=1S/C22H23F3O4/c1-21(2,16-8-6-7-9-16)28-19-14-15(12-13-18(19)29-22(23,24)25)20(26)27-17-10-4-3-5-11-17/h3-5,10-14,16H,6-9H2,1-2H3
InChIKeyWOIOUTLVAIOGJE-UHFFFAOYSA-N
XLogP6.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate (CID 177111846) is phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate is CC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)C1CCCC1.
What is the InChIKey of phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The InChIKey is WOIOUTLVAIOGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-21(2,16-8-6-7-9-16)28-19-14-15(12-13-18(19)29-22(23,24)25)20(26)27-17-10-4-3-5-11-17/h3-5,10-14,16H,6-9H2,1-2H3.
What are the key properties of phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate?
phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate has a molecular weight of 408.42 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-cyclopentylpropan-2-yloxy)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177111846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).