methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate

C14H14O5 — CID 3071915

IUPACmethyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate
SMILESCOOC(=O)CC1OC(c2ccc(C)cc2)=CC1=O
InChIInChI=1S/C14H14O5/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)19-17-2/h3-7,13H,8H2,1-2H3
InChIKeyMFLXSEBIOBDWRU-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate

methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate (PubChem CID 3071915) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate
PubChem CID3071915
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate
SMILESCOOC(=O)CC1OC(c2ccc(C)cc2)=CC1=O
InChIInChI=1S/C14H14O5/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)19-17-2/h3-7,13H,8H2,1-2H3
InChIKeyMFLXSEBIOBDWRU-UHFFFAOYSA-N
XLogP1.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.80
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-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate?
The IUPAC name of methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate (CID 3071915) is methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate.
What is the SMILES notation for methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate?
The canonical SMILES for methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate is COOC(=O)CC1OC(c2ccc(C)cc2)=CC1=O.
What is the InChIKey of methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate?
The InChIKey is MFLXSEBIOBDWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-9-3-5-10(6-4-9)12-7-11(15)13(18-12)8-14(16)19-17-2/h3-7,13H,8H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate?
methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate has a molecular weight of 262.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylphenyl)-3-oxofuran-2-yl]ethaneperoxoate is sourced from PubChem (CID 3071915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).