1-phenylpropyl 2-phenylethaneperoxoate

C17H18O3 — CID 174752064

IUPAC1-phenylpropyl 2-phenylethaneperoxoate
SMILESCCC(OOC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3/c1-2-16(15-11-7-4-8-12-15)19-20-17(18)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyFYTRMWDOLDESMF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.86
Rot. Bonds6

About 1-phenylpropyl 2-phenylethaneperoxoate

1-phenylpropyl 2-phenylethaneperoxoate (PubChem CID 174752064) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-phenylpropyl 2-phenylethaneperoxoate.

Molecular Properties

Compound Name1-phenylpropyl 2-phenylethaneperoxoate
PubChem CID174752064
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1-phenylpropyl 2-phenylethaneperoxoate
SMILESCCC(OOC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O3/c1-2-16(15-11-7-4-8-12-15)19-20-17(18)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyFYTRMWDOLDESMF-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylpropyl butaneperoxoate
CID 174751754
1-phenylpropyl 2-pyridin-4-ylacetate
CID 11780100
1-phenylpropyl 2-hydroxyacetate
CID 174847309
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
[2-(diethylamino)-1-phenylethyl] 2-phenylacetate;hydrochloride
CID 23615535
acetic acid;phenyl 2-phenylethaneperoxoate
CID 87374705
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
ethyl 2-phenylacetate
CID 7590
(2-phenylacetyl) propanoate
CID 91029268
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2-phenylethaneperoxoate?
The IUPAC name of 1-phenylpropyl 2-phenylethaneperoxoate (CID 174752064) is 1-phenylpropyl 2-phenylethaneperoxoate.
What is the SMILES notation for 1-phenylpropyl 2-phenylethaneperoxoate?
The canonical SMILES for 1-phenylpropyl 2-phenylethaneperoxoate is CCC(OOC(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-phenylethaneperoxoate?
The InChIKey is FYTRMWDOLDESMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-16(15-11-7-4-8-12-15)19-20-17(18)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3.
What are the key properties of 1-phenylpropyl 2-phenylethaneperoxoate?
1-phenylpropyl 2-phenylethaneperoxoate has a molecular weight of 270.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-phenylethaneperoxoate is sourced from PubChem (CID 174752064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).