phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate

C20H19F3O5 — CID 88984396

IUPACphenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(CC(F)(F)F)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H19F3O5/c1-19(2,3)28-18(25)27-15-11-7-8-13(12-20(21,22)23)16(15)17(24)26-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3
InChIKeyCWDQXSYMOMOXNI-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.32
Rot. Bonds4

About phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate

phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate (PubChem CID 88984396) has the molecular formula C20H19F3O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate.

Molecular Properties

Compound Namephenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
PubChem CID88984396
Molecular FormulaC20H19F3O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Namephenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(CC(F)(F)F)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H19F3O5/c1-19(2,3)28-18(25)27-15-11-7-8-13(12-20(21,22)23)16(15)17(24)26-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3
InChIKeyCWDQXSYMOMOXNI-UHFFFAOYSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
The IUPAC name of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate (CID 88984396) is phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate.
What is the SMILES notation for phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
The canonical SMILES for phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate is CC(C)(C)OC(=O)Oc1cccc(CC(F)(F)F)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
The InChIKey is CWDQXSYMOMOXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5/c1-19(2,3)28-18(25)27-15-11-7-8-13(12-20(21,22)23)16(15)17(24)26-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3.
What are the key properties of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate has a molecular weight of 396.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate is sourced from PubChem (CID 88984396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).