2-ethoxyethyl 4-phenylbenzenecarboperoxoate

C17H18O4 — CID 173267525

IUPAC2-ethoxyethyl 4-phenylbenzenecarboperoxoate
SMILESCCOCCOOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-2-19-12-13-20-21-17(18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyPVXHUKGZEGSBRE-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.48
Rot. Bonds7

About 2-ethoxyethyl 4-phenylbenzenecarboperoxoate

2-ethoxyethyl 4-phenylbenzenecarboperoxoate (PubChem CID 173267525) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-ethoxyethyl 4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-phenylbenzenecarboperoxoate
PubChem CID173267525
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-ethoxyethyl 4-phenylbenzenecarboperoxoate
SMILESCCOCCOOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-2-19-12-13-20-21-17(18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyPVXHUKGZEGSBRE-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
CID 173265434
N'-[4-(2-ethoxyethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17112731
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
2-ethoxyethyl 2,6-dimethylbenzenecarboperoxoate
CID 173267302
ethyl 4-azulen-2-ylbenzoate
CID 122206706
cerium;pentyl benzenecarboperoxoate
CID 159802548
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-phenylbenzenecarboperoxoate?
The IUPAC name of 2-ethoxyethyl 4-phenylbenzenecarboperoxoate (CID 173267525) is 2-ethoxyethyl 4-phenylbenzenecarboperoxoate.
What is the SMILES notation for 2-ethoxyethyl 4-phenylbenzenecarboperoxoate?
The canonical SMILES for 2-ethoxyethyl 4-phenylbenzenecarboperoxoate is CCOCCOOC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-ethoxyethyl 4-phenylbenzenecarboperoxoate?
The InChIKey is PVXHUKGZEGSBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-19-12-13-20-21-17(18)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 2-ethoxyethyl 4-phenylbenzenecarboperoxoate?
2-ethoxyethyl 4-phenylbenzenecarboperoxoate has a molecular weight of 286.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 173267525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).