[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H15F3O6 — CID 91732673

IUPAC[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)OCC(=O)Oc1cccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3O6/c1-13(24)27-12-19(26)29-17-7-3-6-16(11-17)28-18(25)9-8-14-4-2-5-15(10-14)20(21,22)23/h2-11H,12H2,1H3/b9-8+
InChIKeySTEVZVXKTVSGDH-CMDGGOBGSA-N
MW408.33 g/mol
LogP3.79
Rot. Bonds6

About [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 91732673) has the molecular formula C20H15F3O6 and a molecular weight of 408.33 g/mol. Its IUPAC name is [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID91732673
Molecular FormulaC20H15F3O6
Molecular Weight408.33 g/mol
Exact Mass408.08
IUPAC Name[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)OCC(=O)Oc1cccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3O6/c1-13(24)27-12-19(26)29-17-7-3-6-16(11-17)28-18(25)9-8-14-4-2-5-15(10-14)20(21,22)23/h2-11H,12H2,1H3/b9-8+
InChIKeySTEVZVXKTVSGDH-CMDGGOBGSA-N
XLogP3.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 86956358
(E)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enehydrazide
CID 26840117

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 91732673) is [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CC(=O)OCC(=O)Oc1cccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is STEVZVXKTVSGDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15F3O6/c1-13(24)27-12-19(26)29-17-7-3-6-16(11-17)28-18(25)9-8-14-4-2-5-15(10-14)20(21,22)23/h2-11H,12H2,1H3/b9-8+.
What are the key properties of [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 408.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 91732673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).