[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate

C17H11F3O3 — CID 91703652

IUPAC[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(/C=C/c1ccc(OC(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H11F3O3/c18-17(19,20)16(22)23-14-9-6-12(7-10-14)8-11-15(21)13-4-2-1-3-5-13/h1-11H/b11-8+
InChIKeyXIAHTJMGSVQQDI-DHZHZOJOSA-N
MW320.27 g/mol
LogP4.05
Rot. Bonds4

About [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate

[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91703652) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91703652
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(/C=C/c1ccc(OC(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H11F3O3/c18-17(19,20)16(22)23-14-9-6-12(7-10-14)8-11-15(21)13-4-2-1-3-5-13/h1-11H/b11-8+
InChIKeyXIAHTJMGSVQQDI-DHZHZOJOSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
4'-Methoxychalcone
CID 641818
p-CRESYL PHENYLACETATE
CID 60997
Diphenyl phthalate
CID 6778
4,4'-Dimethoxybenzil
CID 71043
4-Phenoxybenzoic acid
CID 75182
p-Acetylphenyl acetate
CID 83063
4-Methoxychalcone
CID 641819
p-Tolyl laurate
CID 61434
4-Phenoxybenzaldehyde
CID 66139

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate (CID 91703652) is [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate is O=C(/C=C/c1ccc(OC(=O)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is XIAHTJMGSVQQDI-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H11F3O3/c18-17(19,20)16(22)23-14-9-6-12(7-10-14)8-11-15(21)13-4-2-1-3-5-13/h1-11H/b11-8+.
What are the key properties of [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate?
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 320.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91703652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).