methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate

C22H16Cl2FNO7S — CID 11756696

IUPACmethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2FNO7S/c1-32-21(29)11-20(28)26-13-8-16(23)22(17(24)9-13)33-14-4-7-18(27)19(10-14)34(30,31)15-5-2-12(25)3-6-15/h2-10,27H,11H2,1H3,(H,26,28)
InChIKeyPUFDJBDEXMXFPW-UHFFFAOYSA-N
MW528.34 g/mol
LogP4.96
Rot. Bonds7

About methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate

methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate (PubChem CID 11756696) has the molecular formula C22H16Cl2FNO7S and a molecular weight of 528.34 g/mol. Its IUPAC name is methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
PubChem CID11756696
Molecular FormulaC22H16Cl2FNO7S
Molecular Weight528.34 g/mol
Exact Mass527.00
IUPAC Namemethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2FNO7S/c1-32-21(29)11-20(28)26-13-8-16(23)22(17(24)9-13)33-14-4-7-18(27)19(10-14)34(30,31)15-5-2-12(25)3-6-15/h2-10,27H,11H2,1H3,(H,26,28)
InChIKeyPUFDJBDEXMXFPW-UHFFFAOYSA-N
XLogP4.96
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.34
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
CID 10165295
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581
4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol
CID 10278409
2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
CID 142018534
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
CID 10182059
3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344955
3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
CID 10165018
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate (CID 11756696) is methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
The InChIKey is PUFDJBDEXMXFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNO7S/c1-32-21(29)11-20(28)26-13-8-16(23)22(17(24)9-13)33-14-4-7-18(27)19(10-14)34(30,31)15-5-2-12(25)3-6-15/h2-10,27H,11H2,1H3,(H,26,28).
What are the key properties of methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate has a molecular weight of 528.34 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 11756696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).