N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide

C22H18Cl2N2O5 — CID 129210822

IUPACN-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
SMILESCc1ccc(Cc2cc(Oc3c(Cl)cc(NC(=O)C(=O)NO)cc3Cl)ccc2O)cc1
InChIInChI=1S/C22H18Cl2N2O5/c1-12-2-4-13(5-3-12)8-14-9-16(6-7-19(14)27)31-20-17(23)10-15(11-18(20)24)25-21(28)22(29)26-30/h2-7,9-11,27,30H,8H2,1H3,(H,25,28)(H,26,29)
InChIKeyZQGABQOVARSTQO-UHFFFAOYSA-N
MW461.30 g/mol
LogP4.83
Rot. Bonds5

About N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide

N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide (PubChem CID 129210822) has the molecular formula C22H18Cl2N2O5 and a molecular weight of 461.30 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
PubChem CID129210822
Molecular FormulaC22H18Cl2N2O5
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC NameN-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
SMILESCc1ccc(Cc2cc(Oc3c(Cl)cc(NC(=O)C(=O)NO)cc3Cl)ccc2O)cc1
InChIInChI=1S/C22H18Cl2N2O5/c1-12-2-4-13(5-3-12)8-14-9-16(6-7-19(14)27)31-20-17(23)10-15(11-18(20)24)25-21(28)22(29)26-30/h2-7,9-11,27,30H,8H2,1H3,(H,25,28)(H,26,29)
InChIKeyZQGABQOVARSTQO-UHFFFAOYSA-N
XLogP4.83
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 54.83
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-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
CID 129199001
N-[3-chloro-4-[4-hydroxy-3-[(3-oxopiperazin-1-yl)methyl]phenoxy]-5-methylphenyl]-N'-hydroxyoxamide
CID 129256556
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol
CID 87087424
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
4-(2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
CID 141126761
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
N-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-methoxyphenoxy]phenyl]-2-ethoxy-2-hydroxyacetamide
CID 166762395
ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
CID 10165295
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3,5-dichloro-4-[4-hydroxy-3-[(3-methyl-3-phenylpiperidin-1-yl)methyl]phenoxy]anilino]-2-oxoacetic acid
CID 18614227
[4-[(2-chloro-5-methylphenyl)methyl]phenyl] acetate
CID 123825546

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide?
The IUPAC name of N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide (CID 129210822) is N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide.
What is the SMILES notation for N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide?
The canonical SMILES for N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide is Cc1ccc(Cc2cc(Oc3c(Cl)cc(NC(=O)C(=O)NO)cc3Cl)ccc2O)cc1.
What is the InChIKey of N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide?
The InChIKey is ZQGABQOVARSTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5/c1-12-2-4-13(5-3-12)8-14-9-16(6-7-19(14)27)31-20-17(23)10-15(11-18(20)24)25-21(28)22(29)26-30/h2-7,9-11,27,30H,8H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide?
N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide has a molecular weight of 461.30 g/mol, XLogP of 4.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide is sourced from PubChem (CID 129210822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).