(4-phenylphenyl) 4-phenoxybutaneperoxoate

C22H20O4 — CID 91799215

IUPAC(4-phenylphenyl) 4-phenoxybutaneperoxoate
SMILESO=C(CCCOc1ccccc1)OOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20O4/c23-22(12-7-17-24-20-10-5-2-6-11-20)26-25-21-15-13-19(14-16-21)18-8-3-1-4-9-18/h1-6,8-11,13-16H,7,12,17H2
InChIKeyPJNWRRPHXTYSFS-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.05
Rot. Bonds8

About (4-phenylphenyl) 4-phenoxybutaneperoxoate

(4-phenylphenyl) 4-phenoxybutaneperoxoate (PubChem CID 91799215) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4-phenylphenyl) 4-phenoxybutaneperoxoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-phenoxybutaneperoxoate
PubChem CID91799215
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(4-phenylphenyl) 4-phenoxybutaneperoxoate
SMILESO=C(CCCOc1ccccc1)OOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H20O4/c23-22(12-7-17-24-20-10-5-2-6-11-20)26-25-21-15-13-19(14-16-21)18-8-3-1-4-9-18/h1-6,8-11,13-16H,7,12,17H2
InChIKeyPJNWRRPHXTYSFS-UHFFFAOYSA-N
XLogP5.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.05
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

9-(4-phenylphenoxy)nonanoic acid
CID 66874790
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
phenyl 5-phenoxypentanoate
CID 54534861
propan-2-yl 4-phenoxybutanoate
CID 71627864
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
2-phenoxyethyl 2-aminoacetate
CID 61302270
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
1-phenyl-4-[2-[2-[2-[2-[2-(4-phenylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 86003700

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-phenoxybutaneperoxoate?
The IUPAC name of (4-phenylphenyl) 4-phenoxybutaneperoxoate (CID 91799215) is (4-phenylphenyl) 4-phenoxybutaneperoxoate.
What is the SMILES notation for (4-phenylphenyl) 4-phenoxybutaneperoxoate?
The canonical SMILES for (4-phenylphenyl) 4-phenoxybutaneperoxoate is O=C(CCCOc1ccccc1)OOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 4-phenoxybutaneperoxoate?
The InChIKey is PJNWRRPHXTYSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-22(12-7-17-24-20-10-5-2-6-11-20)26-25-21-15-13-19(14-16-21)18-8-3-1-4-9-18/h1-6,8-11,13-16H,7,12,17H2.
What are the key properties of (4-phenylphenyl) 4-phenoxybutaneperoxoate?
(4-phenylphenyl) 4-phenoxybutaneperoxoate has a molecular weight of 348.40 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-phenoxybutaneperoxoate is sourced from PubChem (CID 91799215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).