[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate

C36H28O18 — CID 141270296

IUPAC[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate
SMILESO=C(Cc1ccc(O)cc1)C(=O)OOOC(=O)C(=O)Cc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)C(=O)OOOC(=O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/2C18H14O9/c2*19-13-5-1-11(2-6-13)9-15(21)17(23)25-27-26-18(24)16(22)10-12-3-7-14(20)8-4-12/h2*1-8,19-20H,9-10H2
InChIKeyXSNAKBRXPPNUEX-UHFFFAOYSA-N
MW748.60 g/mol
LogP1.91
Rot. Bonds16

About [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate

[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate (PubChem CID 141270296) has the molecular formula C36H28O18 and a molecular weight of 748.60 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate
PubChem CID141270296
Molecular FormulaC36H28O18
Molecular Weight748.60 g/mol
Exact Mass748.13
IUPAC Name[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate
SMILESO=C(Cc1ccc(O)cc1)C(=O)OOOC(=O)C(=O)Cc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)C(=O)OOOC(=O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/2C18H14O9/c2*19-13-5-1-11(2-6-13)9-15(21)17(23)25-27-26-18(24)16(22)10-12-3-7-14(20)8-4-12/h2*1-8,19-20H,9-10H2
InChIKeyXSNAKBRXPPNUEX-UHFFFAOYSA-N
XLogP1.91
TPSA272.86 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.60
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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

benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
2-[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxyethyl 3-(4-hydroxyphenyl)-2-oxobutanoate
CID 67678621
2-(4-hydroxyphenyl)acetamide;dihydrate
CID 174796457
3-amino-1-(4-hydroxyphenyl)-3-methylbutan-2-one
CID 116560214
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate?
The IUPAC name of [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate (CID 141270296) is [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate.
What is the SMILES notation for [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate?
The canonical SMILES for [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate is O=C(Cc1ccc(O)cc1)C(=O)OOOC(=O)C(=O)Cc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)C(=O)OOOC(=O)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate?
The InChIKey is XSNAKBRXPPNUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14O9/c2*19-13-5-1-11(2-6-13)9-15(21)17(23)25-27-26-18(24)16(22)10-12-3-7-14(20)8-4-12/h2*1-8,19-20H,9-10H2.
What are the key properties of [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate?
[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate has a molecular weight of 748.60 g/mol, XLogP of 1.91, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate is sourced from PubChem (CID 141270296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).