methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate

C13H12O5 — CID 3071914

IUPACmethyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate
SMILESCOOC(=O)CC1OC(c2ccccc2)=CC1=O
InChIInChI=1S/C13H12O5/c1-16-18-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
InChIKeyQMYSMYLDXOENQY-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.49
Rot. Bonds4

About methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate

methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate (PubChem CID 3071914) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate
PubChem CID3071914
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namemethyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate
SMILESCOOC(=O)CC1OC(c2ccccc2)=CC1=O
InChIInChI=1S/C13H12O5/c1-16-18-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
InChIKeyQMYSMYLDXOENQY-UHFFFAOYSA-N
XLogP1.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate?
The IUPAC name of methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate (CID 3071914) is methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate.
What is the SMILES notation for methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate?
The canonical SMILES for methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate is COOC(=O)CC1OC(c2ccccc2)=CC1=O.
What is the InChIKey of methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate?
The InChIKey is QMYSMYLDXOENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-16-18-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3.
What are the key properties of methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate?
methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate has a molecular weight of 248.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-5-phenylfuran-2-yl)ethaneperoxoate is sourced from PubChem (CID 3071914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).