4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate

C33H20O24 — CID 154937153

IUPAC4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
SMILESCOOOOC(=O)c1ccc(C(=O)OOOOC(=O)c2ccc(C(=O)OOOOC(=O)c3ccc(C(=O)OOOOC(=O)c4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H20O24/c1-42-50-51-43-28(36)21-6-8-22(9-7-21)29(37)46-54-55-47-32(40)25-14-16-26(17-15-25)33(41)49-57-56-48-31(39)24-12-10-23(11-13-24)30(38)45-53-52-44-27(35)20-4-2-19(18-34)3-5-20/h2-18H,1H3
InChIKeyQBKWCOFZYZZADA-UHFFFAOYSA-N
MW800.50 g/mol
LogP3.46
Rot. Bonds20

About 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate

4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate (PubChem CID 154937153) has the molecular formula C33H20O24 and a molecular weight of 800.50 g/mol. Its IUPAC name is 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate.

Molecular Properties

Compound Name4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
PubChem CID154937153
Molecular FormulaC33H20O24
Molecular Weight800.50 g/mol
Exact Mass800.03
IUPAC Name4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
SMILESCOOOOC(=O)c1ccc(C(=O)OOOOC(=O)c2ccc(C(=O)OOOOC(=O)c3ccc(C(=O)OOOOC(=O)c4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H20O24/c1-42-50-51-43-28(36)21-6-8-22(9-7-21)29(37)46-54-55-47-32(40)25-14-16-26(17-15-25)33(41)49-57-56-48-31(39)24-12-10-23(11-13-24)30(38)45-53-52-44-27(35)20-4-2-19(18-34)3-5-20/h2-18H,1H3
InChIKeyQBKWCOFZYZZADA-UHFFFAOYSA-N
XLogP3.46
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

ethane;methyl 4-formylbenzoate
CID 91069506
chloro 4-formylbenzoate
CID 54418752
4-formylbenzoic acid;methoxymethane
CID 145138975
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
methylamino 4-formylbenzoate
CID 166845078
prop-1-en-2-yl 4-formylbenzoate
CID 11469547
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
cyclopropylmethyl 4-formylbenzenecarboperoxoate
CID 174758353
[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 4-formylbenzoate
CID 89068423
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate?
The IUPAC name of 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate (CID 154937153) is 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate.
What is the SMILES notation for 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate?
The canonical SMILES for 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate is COOOOC(=O)c1ccc(C(=O)OOOOC(=O)c2ccc(C(=O)OOOOC(=O)c3ccc(C(=O)OOOOC(=O)c4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate?
The InChIKey is QBKWCOFZYZZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O24/c1-42-50-51-43-28(36)21-6-8-22(9-7-21)29(37)46-54-55-47-32(40)25-14-16-26(17-15-25)33(41)49-57-56-48-31(39)24-12-10-23(11-13-24)30(38)45-53-52-44-27(35)20-4-2-19(18-34)3-5-20/h2-18H,1H3.
What are the key properties of 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate?
4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate has a molecular weight of 800.50 g/mol, XLogP of 3.46, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate is sourced from PubChem (CID 154937153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).