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

C13H11ClO5 — CID 3077178

IUPACmethyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate
SMILESCOOC(=O)CC1OC(c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C13H11ClO5/c1-17-19-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-6,12H,7H2,1H3
InChIKeyXUYRSVNTPKKLKO-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.14
Rot. Bonds4

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

methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate (PubChem CID 3077178) has the molecular formula C13H11ClO5 and a molecular weight of 282.68 g/mol. Its IUPAC name is methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate.

Molecular Properties

Compound Namemethyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate
PubChem CID3077178
Molecular FormulaC13H11ClO5
Molecular Weight282.68 g/mol
Exact Mass282.03
IUPAC Namemethyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate
SMILESCOOC(=O)CC1OC(c2ccc(Cl)cc2)=CC1=O
InChIInChI=1S/C13H11ClO5/c1-17-19-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-6,12H,7H2,1H3
InChIKeyXUYRSVNTPKKLKO-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.14
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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Related Compounds

5-(4-chlorophenyl)-2,2-dimethylfuran-3(2H)-one
CID 14492343
2-Furanacetic acid, 2,3-dihydro-5-(4-chlorophenyl)-3-oxo-alpha,2,4-trichloro-, methyl ester
CID 3071909
2-Furanacetic acid, 2,3-dihydro-2-hydroxy-3-oxo-5-phenyl-, methyl ester
CID 3071914
2-Furanacetic acid, 2,3-dihydro-2-hydroxy-5-(4-methylphenyl)-3-oxo-, methyl ester
CID 3071915
4-acetyl-5-(4-chlorophenyl)-3-hydroxy-2(5H)-furanone
CID 4548102
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 155531830
5-(4-Chlorophenyl)oxolane-2,3,4-trione
CID 44384097
2-(4-Chloro-alpha-acetoxybenzyl)acrylic acid methyl ester
CID 11129334
4-benzoyl-5-(4-chlorophenyl)-3-hydroxy-2(5H)-furanone
CID 6620813
4-(4-Chloro-benzoyl)-3-hydroxy-5H-furan-2-one
CID 5406862
Cyto7B11
CID 2055326
5-(4-Chlorophenyl)furan-2,3-dione
CID 3675968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate?
The IUPAC name of methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate (CID 3077178) is methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate.
What is the SMILES notation for methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate?
The canonical SMILES for methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate is COOC(=O)CC1OC(c2ccc(Cl)cc2)=CC1=O.
What is the InChIKey of methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate?
The InChIKey is XUYRSVNTPKKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5/c1-17-19-13(16)7-12-10(15)6-11(18-12)8-2-4-9(14)5-3-8/h2-6,12H,7H2,1H3.
What are the key properties of methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate?
methyl 2-[5-(4-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate has a molecular weight of 282.68 g/mol, XLogP of 2.14, 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-chlorophenyl)-3-oxofuran-2-yl]ethaneperoxoate is sourced from PubChem (CID 3077178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).