4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid

C42H32Cl2O8 — CID 59935705

IUPAC4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)cc1C(=O)Oc1ccc(-c2ccc(OOCc3cc(Cc4ccccc4)ccc3COO)c(Cl)c2)cc1Cl
InChIInChI=1S/C42H32Cl2O8/c43-37-23-31(14-17-39(37)51-42(47)36-22-30(12-16-35(36)41(45)46)20-28-9-5-2-6-10-28)32-15-18-40(38(44)24-32)52-50-26-34-21-29(11-13-33(34)25-49-48)19-27-7-3-1-4-8-27/h1-18,21-24,48H,19-20,25-26H2,(H,45,46)
InChIKeyALYSCFNIZSCQKP-UHFFFAOYSA-N
MW735.62 g/mol
LogP10.26
Rot. Bonds14

About 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid

4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid (PubChem CID 59935705) has the molecular formula C42H32Cl2O8 and a molecular weight of 735.62 g/mol. Its IUPAC name is 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
PubChem CID59935705
Molecular FormulaC42H32Cl2O8
Molecular Weight735.62 g/mol
Exact Mass734.15
IUPAC Name4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)cc1C(=O)Oc1ccc(-c2ccc(OOCc3cc(Cc4ccccc4)ccc3COO)c(Cl)c2)cc1Cl
InChIInChI=1S/C42H32Cl2O8/c43-37-23-31(14-17-39(37)51-42(47)36-22-30(12-16-35(36)41(45)46)20-28-9-5-2-6-10-28)32-15-18-40(38(44)24-32)52-50-26-34-21-29(11-13-33(34)25-49-48)19-27-7-3-1-4-8-27/h1-18,21-24,48H,19-20,25-26H2,(H,45,46)
InChIKeyALYSCFNIZSCQKP-UHFFFAOYSA-N
XLogP10.26
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.62
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685
5-benzyl-2-[3-[3-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]sulfonylphenoxy]carbonylbenzoic acid
CID 59936039
5-benzyl-2-[4-[2-[4-[4-benzyl-2-(hydroperoxymethyl)phenoxy]phenyl]propan-2-yl]phenoxy]carbonylbenzoic acid;formaldehyde
CID 91511987
4-benzyl-2-chlorobenzoic acid
CID 150746352
2-[4-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenoxy]sulfinylphenoxy]carbonyl-5-phenylbenzoic acid
CID 59936047
benzyl 2,4-dibenzylbenzoate
CID 22352888
2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
CID 90988017
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733338
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-amino-5-benzylbenzoic acid
CID 23538086

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid?
The IUPAC name of 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid (CID 59935705) is 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid.
What is the SMILES notation for 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid?
The canonical SMILES for 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid is O=C(O)c1ccc(Cc2ccccc2)cc1C(=O)Oc1ccc(-c2ccc(OOCc3cc(Cc4ccccc4)ccc3COO)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid?
The InChIKey is ALYSCFNIZSCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32Cl2O8/c43-37-23-31(14-17-39(37)51-42(47)36-22-30(12-16-35(36)41(45)46)20-28-9-5-2-6-10-28)32-15-18-40(38(44)24-32)52-50-26-34-21-29(11-13-33(34)25-49-48)19-27-7-3-1-4-8-27/h1-18,21-24,48H,19-20,25-26H2,(H,45,46).
What are the key properties of 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid?
4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid has a molecular weight of 735.62 g/mol, XLogP of 10.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid is sourced from PubChem (CID 59935705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).