[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate

C20H19FO4 — CID 122455233

IUPAC[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(/C=C/c1ccc(CF)cc1)OC(C)=O
InChIInChI=1S/C20H19FO4/c1-14(22)24-19-6-4-3-5-18(19)20(25-15(2)23)12-11-16-7-9-17(13-21)10-8-16/h3-12,20H,13H2,1-2H3/b12-11+
InChIKeyIORWQUAYTHMKNE-VAWYXSNFSA-N
MW342.37 g/mol
LogP4.40
Rot. Bonds6

About [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate

[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate (PubChem CID 122455233) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate
PubChem CID122455233
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(/C=C/c1ccc(CF)cc1)OC(C)=O
InChIInChI=1S/C20H19FO4/c1-14(22)24-19-6-4-3-5-18(19)20(25-15(2)23)12-11-16-7-9-17(13-21)10-8-16/h3-12,20H,13H2,1-2H3/b12-11+
InChIKeyIORWQUAYTHMKNE-VAWYXSNFSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-1-acetyloxy-3-(4-fluorophenyl)prop-2-enyl]phenyl] acetate
CID 118481864
[2-[1-acetyloxy-3-(4-methylphenyl)prop-2-enyl]phenyl] acetate
CID 123697769
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
[2-[3,4,4,4-tetrafluoro-1-hydroxy-3-(trifluoromethyl)butyl]phenyl] acetate
CID 156764441
[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
CID 70247205
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
[2-[2-(4-methoxyphenyl)ethenylsulfanyl]phenyl] acetate
CID 54431072

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate?
The IUPAC name of [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate (CID 122455233) is [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate is CC(=O)Oc1ccccc1C(/C=C/c1ccc(CF)cc1)OC(C)=O.
What is the InChIKey of [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate?
The InChIKey is IORWQUAYTHMKNE-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19FO4/c1-14(22)24-19-6-4-3-5-18(19)20(25-15(2)23)12-11-16-7-9-17(13-21)10-8-16/h3-12,20H,13H2,1-2H3/b12-11+.
What are the key properties of [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate?
[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate has a molecular weight of 342.37 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate is sourced from PubChem (CID 122455233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).