4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid

C38H36N2O6 — CID 59935685

IUPAC4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)cc1C(=O)NCc1ccc(CNOCc2cc(Cc3ccccc3)ccc2COO)cc1
InChIInChI=1S/C38H36N2O6/c41-37(36-22-32(16-18-35(36)38(42)43)20-28-9-5-2-6-10-28)39-23-29-11-13-30(14-12-29)24-40-45-25-34-21-31(15-17-33(34)26-46-44)19-27-7-3-1-4-8-27/h1-18,21-22,40,44H,19-20,23-26H2,(H,39,41)(H,42,43)
InChIKeyDEKINAWCDPIQLA-UHFFFAOYSA-N
MW616.71 g/mol
LogP6.71
Rot. Bonds15

About 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid

4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 59935685) has the molecular formula C38H36N2O6 and a molecular weight of 616.71 g/mol. Its IUPAC name is 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
PubChem CID59935685
Molecular FormulaC38H36N2O6
Molecular Weight616.71 g/mol
Exact Mass616.26
IUPAC Name4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccccc2)cc1C(=O)NCc1ccc(CNOCc2cc(Cc3ccccc3)ccc2COO)cc1
InChIInChI=1S/C38H36N2O6/c41-37(36-22-32(16-18-35(36)38(42)43)20-28-9-5-2-6-10-28)39-23-29-11-13-30(14-12-29)24-40-45-25-34-21-31(15-17-33(34)26-46-44)19-27-7-3-1-4-8-27/h1-18,21-22,40,44H,19-20,23-26H2,(H,39,41)(H,42,43)
InChIKeyDEKINAWCDPIQLA-UHFFFAOYSA-N
XLogP6.71
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid
CID 20733472
4-benzyl-2-[4-[4-[[5-benzyl-2-(hydroperoxymethyl)phenyl]methylperoxy]-3-chlorophenyl]-2-chlorophenoxy]carbonylbenzoic acid
CID 59935705
2-[(4-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 110483824
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
4-(benzylperoxymethyl)-2-[[4-[4-[[2-(hydroperoxymethyl)-5-phenylmethoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]benzoic acid
CID 59936131
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid (CID 59935685) is 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid is O=C(O)c1ccc(Cc2ccccc2)cc1C(=O)NCc1ccc(CNOCc2cc(Cc3ccccc3)ccc2COO)cc1.
What is the InChIKey of 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is DEKINAWCDPIQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O6/c41-37(36-22-32(16-18-35(36)38(42)43)20-28-9-5-2-6-10-28)39-23-29-11-13-30(14-12-29)24-40-45-25-34-21-31(15-17-33(34)26-46-44)19-27-7-3-1-4-8-27/h1-18,21-22,40,44H,19-20,23-26H2,(H,39,41)(H,42,43).
What are the key properties of 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid?
4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 616.71 g/mol, XLogP of 6.71, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 59935685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).