diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate

C25H26O13 — CID 139633645

IUPACdiethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate
SMILESCCOOC(=O)c1ccc(C(=O)c2ccc(C(=O)OOCC)c(C(=O)OOCC)c2)cc1C(=O)OOCC
InChIInChI=1S/C25H26O13/c1-5-31-35-22(27)17-11-9-15(13-19(17)24(29)37-33-7-3)21(26)16-10-12-18(23(28)36-32-6-2)20(14-16)25(30)38-34-8-4/h9-14H,5-8H2,1-4H3
InChIKeyNPUUWUZMYRKGGA-UHFFFAOYSA-N
MW534.47 g/mol
LogP3.35
Rot. Bonds14

About diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate

diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate (PubChem CID 139633645) has the molecular formula C25H26O13 and a molecular weight of 534.47 g/mol. Its IUPAC name is diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate.

Molecular Properties

Compound Namediethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate
PubChem CID139633645
Molecular FormulaC25H26O13
Molecular Weight534.47 g/mol
Exact Mass534.14
IUPAC Namediethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate
SMILESCCOOC(=O)c1ccc(C(=O)c2ccc(C(=O)OOCC)c(C(=O)OOCC)c2)cc1C(=O)OOCC
InChIInChI=1S/C25H26O13/c1-5-31-35-22(27)17-11-9-15(13-19(17)24(29)37-33-7-3)21(26)16-10-12-18(23(28)36-32-6-2)20(14-16)25(30)38-34-8-4/h9-14H,5-8H2,1-4H3
InChIKeyNPUUWUZMYRKGGA-UHFFFAOYSA-N
XLogP3.35
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
CID 21031386
ethyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173267868
4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
CID 71310713
bis(3,4-diethoxyphenyl)methanone
CID 135325793
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate?
The IUPAC name of diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate (CID 139633645) is diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate.
What is the SMILES notation for diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate?
The canonical SMILES for diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate is CCOOC(=O)c1ccc(C(=O)c2ccc(C(=O)OOCC)c(C(=O)OOCC)c2)cc1C(=O)OOCC.
What is the InChIKey of diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate?
The InChIKey is NPUUWUZMYRKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O13/c1-5-31-35-22(27)17-11-9-15(13-19(17)24(29)37-33-7-3)21(26)16-10-12-18(23(28)36-32-6-2)20(14-16)25(30)38-34-8-4/h9-14H,5-8H2,1-4H3.
What are the key properties of diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate?
diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate has a molecular weight of 534.47 g/mol, XLogP of 3.35, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3,4-bis(ethylperoxycarbonyl)benzoyl]benzene-1,2-dicarboperoxoate is sourced from PubChem (CID 139633645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).