methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate

C20H20O8 — CID 88589637

IUPACmethyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate
SMILESCOOCCOc1ccc(C(=O)C(=O)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C20H20O8/c1-24-18(21)13-27-17-9-5-15(6-10-17)20(23)19(22)14-3-7-16(8-4-14)26-11-12-28-25-2/h3-10H,11-13H2,1-2H3
InChIKeyUOHZPXKJSGEECD-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.26
Rot. Bonds11

About methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate

methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate (PubChem CID 88589637) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate
PubChem CID88589637
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Namemethyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate
SMILESCOOCCOc1ccc(C(=O)C(=O)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C20H20O8/c1-24-18(21)13-27-17-9-5-15(6-10-17)20(23)19(22)14-3-7-16(8-4-14)26-11-12-28-25-2/h3-10H,11-13H2,1-2H3
InChIKeyUOHZPXKJSGEECD-UHFFFAOYSA-N
XLogP2.26
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-[2-(4-methoxyphenyl)-2-oxoethanehydrazonoyl]phenoxy]acetate
CID 20843625
methyl 2-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-oxoacetate
CID 54129750
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 2-pyridin-4-yloxyacetate
CID 90026078
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
[4-[4-(2-methoxy-2-oxoethoxy)phenyl]phenyl]azanium chloride
CID 68860648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate (CID 88589637) is methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate is COOCCOc1ccc(C(=O)C(=O)c2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate?
The InChIKey is UOHZPXKJSGEECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-24-18(21)13-27-17-9-5-15(6-10-17)20(23)19(22)14-3-7-16(8-4-14)26-11-12-28-25-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate?
methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate has a molecular weight of 388.37 g/mol, XLogP of 2.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate is sourced from PubChem (CID 88589637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).