[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate

C12H12O4 — CID 132538322

IUPAC[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
SMILESCO/C=C(/OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-9(13)16-11(8-15-2)12(14)10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+
InChIKeyDOARGLFRKMWQFF-DHZHZOJOSA-N
MW220.22 g/mol
LogP1.92
Rot. Bonds4

About [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate

[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate (PubChem CID 132538322) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
PubChem CID132538322
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
SMILESCO/C=C(/OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-9(13)16-11(8-15-2)12(14)10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+
InChIKeyDOARGLFRKMWQFF-DHZHZOJOSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
1-(4-hydroxyphenyl)-3-methoxy-2-phenylprop-2-en-1-one
CID 168881643
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate
CID 10488404
CID 162308474
CID 162308474
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[acetyloxy(phenyl)methylidene]manganese
CID 135047264
[(E)-1,3,3,3-tetrafluoro-1-phenylprop-1-en-2-yl] acetate
CID 14148864
[(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate
CID 132538325
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699

Frequently Asked Questions

What is the IUPAC name of [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate?
The IUPAC name of [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate (CID 132538322) is [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate?
The canonical SMILES for [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate is CO/C=C(/OC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate?
The InChIKey is DOARGLFRKMWQFF-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12O4/c1-9(13)16-11(8-15-2)12(14)10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+.
What are the key properties of [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate?
[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate has a molecular weight of 220.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate is sourced from PubChem (CID 132538322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).