[4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate

C13H8F6O6 — CID 91749154

IUPAC[4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-2-4-7(5-3-6)24-10(21)12(14,15)16/h2-5,8H,1H3
InChIKeyUAMATDKDQXDBOA-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.47
Rot. Bonds4

About [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate

[4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91749154) has the molecular formula C13H8F6O6 and a molecular weight of 374.19 g/mol. Its IUPAC name is [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91749154
Molecular FormulaC13H8F6O6
Molecular Weight374.19 g/mol
Exact Mass374.02
IUPAC Name[4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-2-4-7(5-3-6)24-10(21)12(14,15)16/h2-5,8H,1H3
InChIKeyUAMATDKDQXDBOA-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1'-Acetoxychavicol Acetate
CID 119104
Dihydrogalangal acetate
CID 14638401
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4-Methoxymandelic acid
CID 112056
Methyl 3-(4-methoxyphenyl)-2-oxopropanoate
CID 89159
Methyl 3-(4-methoxyphenyl)-2-oxiranecarboxylate
CID 92325
(S)-3-Phenyl-2-(4-trifluoromethyl-phenoxy)-propionic acid
CID 11335874
3-(4-Methoxyphenyl)-5-acetyloxymethyl-2H,5H-furan-2-one
CID 487989
(E)-(S)-3-(4-{3-[3,5-bis-(2,2,2-trifluoro-ethoxy)-phenyl]-allyloxy}-phenyl)-2-ethoxy-propionic acid
CID 16747684
(S)-3-(4-(3,5-bis(trifluoromethyl)cinnamyloxy)phenyl)-2-ethoxypropanoic acid
CID 20765805
Methyl 4-(2-methoxy-2-oxoethoxy)benzoate
CID 887006
methyl (2R)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 45273139

Frequently Asked Questions

What is the IUPAC name of [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (CID 91749154) is [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is COC(=O)C(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is UAMATDKDQXDBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-2-4-7(5-3-6)24-10(21)12(14,15)16/h2-5,8H,1H3.
What are the key properties of [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
[4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 374.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).