(4-benzoyl-3-hydroxyphenyl) propaneperoxoate

C16H14O5 — CID 174643093

IUPAC(4-benzoyl-3-hydroxyphenyl) propaneperoxoate
SMILESCCC(=O)OOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C16H14O5/c1-2-15(18)21-20-12-8-9-13(14(17)10-12)16(19)11-6-4-3-5-7-11/h3-10,17H,2H2,1H3
InChIKeyBKSNSJPTFBGURO-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.87
Rot. Bonds5

About (4-benzoyl-3-hydroxyphenyl) propaneperoxoate

(4-benzoyl-3-hydroxyphenyl) propaneperoxoate (PubChem CID 174643093) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (4-benzoyl-3-hydroxyphenyl) propaneperoxoate.

Molecular Properties

Compound Name(4-benzoyl-3-hydroxyphenyl) propaneperoxoate
PubChem CID174643093
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(4-benzoyl-3-hydroxyphenyl) propaneperoxoate
SMILESCCC(=O)OOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C16H14O5/c1-2-15(18)21-20-12-8-9-13(14(17)10-12)16(19)11-6-4-3-5-7-11/h3-10,17H,2H2,1H3
InChIKeyBKSNSJPTFBGURO-UHFFFAOYSA-N
XLogP2.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;propan-1-amine;hydrochloride
CID 158222494
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
CID 175499515
CID 175499515
CID 172864174
CID 172864174
(4-hydroperoxy-2-hydroxyphenyl)-phenylmethanone
CID 88685403
[4-[3-(4-benzoyl-3-hydroxyphenoxy)butan-2-yloxy]-2-hydroxyphenyl]-phenylmethanone
CID 158500330
[4-[2-(dimethylamino)ethoxy]-2-hydroxyphenyl]-phenylmethanone
CID 3019350
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-3-hydroxyphenyl) propaneperoxoate?
The IUPAC name of (4-benzoyl-3-hydroxyphenyl) propaneperoxoate (CID 174643093) is (4-benzoyl-3-hydroxyphenyl) propaneperoxoate.
What is the SMILES notation for (4-benzoyl-3-hydroxyphenyl) propaneperoxoate?
The canonical SMILES for (4-benzoyl-3-hydroxyphenyl) propaneperoxoate is CCC(=O)OOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of (4-benzoyl-3-hydroxyphenyl) propaneperoxoate?
The InChIKey is BKSNSJPTFBGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-2-15(18)21-20-12-8-9-13(14(17)10-12)16(19)11-6-4-3-5-7-11/h3-10,17H,2H2,1H3.
What are the key properties of (4-benzoyl-3-hydroxyphenyl) propaneperoxoate?
(4-benzoyl-3-hydroxyphenyl) propaneperoxoate has a molecular weight of 286.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-3-hydroxyphenyl) propaneperoxoate is sourced from PubChem (CID 174643093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).