3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid

C21H25NO7Te — CID 139265215

IUPAC3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid
SMILESO=C(CCN(CCC(=O)OO)c1ccc([Te]CCCOc2ccccc2)cc1)OO
InChIInChI=1S/C21H25NO7Te/c23-20(28-25)11-13-22(14-12-21(24)29-26)17-7-9-19(10-8-17)30-16-4-15-27-18-5-2-1-3-6-18/h1-3,5-10,25-26H,4,11-16H2
InChIKeyPHESSWSFRSFFPG-UHFFFAOYSA-N
MW531.03 g/mol
LogP2.52
Rot. Bonds13

About 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid

3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid (PubChem CID 139265215) has the molecular formula C21H25NO7Te and a molecular weight of 531.03 g/mol. Its IUPAC name is 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid.

Molecular Properties

Compound Name3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid
PubChem CID139265215
Molecular FormulaC21H25NO7Te
Molecular Weight531.03 g/mol
Exact Mass533.07
IUPAC Name3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid
SMILESO=C(CCN(CCC(=O)OO)c1ccc([Te]CCCOc2ccccc2)cc1)OO
InChIInChI=1S/C21H25NO7Te/c23-20(28-25)11-13-22(14-12-21(24)29-26)17-7-9-19(10-8-17)30-16-4-15-27-18-5-2-1-3-6-18/h1-3,5-10,25-26H,4,11-16H2
InChIKeyPHESSWSFRSFFPG-UHFFFAOYSA-N
XLogP2.52
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid with MolForge

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Related Compounds

methyl 3-[N-(3-methoxy-3-oxopropyl)-4-(4-phenoxybutyltellanyl)anilino]propanoate
CID 139265210
2-[carboxymethyl(3-phenoxypropyl)amino]acetic acid
CID 63644970
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
phenyl 5-phenoxypentanoate
CID 54534861
propan-2-yl 4-phenoxybutanoate
CID 71627864
[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
CID 71736094
9-phenoxynonanoic acid
CID 15887638
methyl 3-[chlorosulfanyl(3-phenoxypropyl)amino]propanoate
CID 54562134
3-[4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]anilino]propanamide
CID 16576300
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid?
The IUPAC name of 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid (CID 139265215) is 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid.
What is the SMILES notation for 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid?
The canonical SMILES for 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid is O=C(CCN(CCC(=O)OO)c1ccc([Te]CCCOc2ccccc2)cc1)OO.
What is the InChIKey of 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid?
The InChIKey is PHESSWSFRSFFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7Te/c23-20(28-25)11-13-22(14-12-21(24)29-26)17-7-9-19(10-8-17)30-16-4-15-27-18-5-2-1-3-6-18/h1-3,5-10,25-26H,4,11-16H2.
What are the key properties of 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid?
3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid has a molecular weight of 531.03 g/mol, XLogP of 2.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-hydroperoxy-3-oxopropyl)-4-(3-phenoxypropyltellanyl)anilino]propaneperoxoic acid is sourced from PubChem (CID 139265215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).