N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide

C21H16Cl2N2O5 — CID 129199001

IUPACN-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
SMILESO=C(NO)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O5/c22-16-10-14(24-20(27)21(28)25-29)11-17(23)19(16)30-15-6-7-18(26)13(9-15)8-12-4-2-1-3-5-12/h1-7,9-11,26,29H,8H2,(H,24,27)(H,25,28)
InChIKeyBUMRLWUEGGWSDU-UHFFFAOYSA-N
MW447.27 g/mol
LogP4.53
Rot. Bonds5

About N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide

N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide (PubChem CID 129199001) has the molecular formula C21H16Cl2N2O5 and a molecular weight of 447.27 g/mol. Its IUPAC name is N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide.

Molecular Properties

Compound NameN-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
PubChem CID129199001
Molecular FormulaC21H16Cl2N2O5
Molecular Weight447.27 g/mol
Exact Mass446.04
IUPAC NameN-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
SMILESO=C(NO)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2O5/c22-16-10-14(24-20(27)21(28)25-29)11-17(23)19(16)30-15-6-7-18(26)13(9-15)8-12-4-2-1-3-5-12/h1-7,9-11,26,29H,8H2,(H,24,27)(H,25,28)
InChIKeyBUMRLWUEGGWSDU-UHFFFAOYSA-N
XLogP4.53
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
CID 129210822
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide
CID 129256556
2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
CID 18614227
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041743
4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol
CID 87087424
2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
CID 46850973
ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
CID 10435581
[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate
CID 91470675
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide?
The IUPAC name of N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide (CID 129199001) is N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide.
What is the SMILES notation for N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide?
The canonical SMILES for N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide is O=C(NO)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Cl)c1.
What is the InChIKey of N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide?
The InChIKey is BUMRLWUEGGWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5/c22-16-10-14(24-20(27)21(28)25-29)11-17(23)19(16)30-15-6-7-18(26)13(9-15)8-12-4-2-1-3-5-12/h1-7,9-11,26,29H,8H2,(H,24,27)(H,25,28).
What are the key properties of N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide?
N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide has a molecular weight of 447.27 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide is sourced from PubChem (CID 129199001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).