[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate

C15H15F3O4 — CID 11255538

IUPAC[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\COC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3O4/c1-10(19)21-8-7-13(9-22-11(2)20)12-3-5-14(6-4-12)15(16,17)18/h3-7H,8-9H2,1-2H3/b13-7+
InChIKeyMIJBIMMLESATJQ-NTUHNPAUSA-N
MW316.28 g/mol
LogP3.21
Rot. Bonds5

About [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate

[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate (PubChem CID 11255538) has the molecular formula C15H15F3O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate
PubChem CID11255538
Molecular FormulaC15H15F3O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\COC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3O4/c1-10(19)21-8-7-13(9-22-11(2)20)12-3-5-14(6-4-12)15(16,17)18/h3-7H,8-9H2,1-2H3/b13-7+
InChIKeyMIJBIMMLESATJQ-NTUHNPAUSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
[(E)-4-hydroxy-2-(4-methylphenyl)but-2-enyl] acetate
CID 177451018
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
amino 4-(trifluoromethyl)benzoate
CID 23201930
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 91481403
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate
CID 89258515

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate?
The IUPAC name of [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate (CID 11255538) is [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate?
The canonical SMILES for [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate is CC(=O)OC/C=C(\COC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate?
The InChIKey is MIJBIMMLESATJQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H15F3O4/c1-10(19)21-8-7-13(9-22-11(2)20)12-3-5-14(6-4-12)15(16,17)18/h3-7H,8-9H2,1-2H3/b13-7+.
What are the key properties of [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate?
[(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate has a molecular weight of 316.28 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-acetyloxy-3-[4-(trifluoromethyl)phenyl]but-2-enyl] acetate is sourced from PubChem (CID 11255538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).