ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate

C22H16Cl2FNO7S — CID 10165295

IUPACethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2FNO7S/c1-2-32-22(29)21(28)26-13-9-16(23)20(17(24)10-13)33-14-5-8-18(27)19(11-14)34(30,31)15-6-3-12(25)4-7-15/h3-11,27H,2H2,1H3,(H,26,28)
InChIKeyAYAURZZNBJNRMM-UHFFFAOYSA-N
MW528.34 g/mol
LogP4.96
Rot. Bonds6

About ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate

ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate (PubChem CID 10165295) has the molecular formula C22H16Cl2FNO7S and a molecular weight of 528.34 g/mol. Its IUPAC name is ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
PubChem CID10165295
Molecular FormulaC22H16Cl2FNO7S
Molecular Weight528.34 g/mol
Exact Mass527.00
IUPAC Nameethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2FNO7S/c1-2-32-22(29)21(28)26-13-9-16(23)20(17(24)10-13)33-14-5-8-18(27)19(11-14)34(30,31)15-6-3-12(25)4-7-15/h3-11,27H,2H2,1H3,(H,26,28)
InChIKeyAYAURZZNBJNRMM-UHFFFAOYSA-N
XLogP4.96
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol
CID 10278409
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
CID 10182059
2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
CID 142018534
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
CID 10165018
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate (CID 10165295) is ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate?
The InChIKey is AYAURZZNBJNRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNO7S/c1-2-32-22(29)21(28)26-13-9-16(23)20(17(24)10-13)33-14-5-8-18(27)19(11-14)34(30,31)15-6-3-12(25)4-7-15/h3-11,27H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate?
ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate has a molecular weight of 528.34 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate is sourced from PubChem (CID 10165295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).