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

C23H18Cl2FNO7S — CID 10256802

IUPACethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H18Cl2FNO7S/c1-2-33-22(30)12-21(29)27-14-9-17(24)23(18(25)10-14)34-15-5-8-19(28)20(11-15)35(31,32)16-6-3-13(26)4-7-16/h3-11,28H,2,12H2,1H3,(H,27,29)
InChIKeyBPUZMGOUMNXQLN-UHFFFAOYSA-N
MW542.37 g/mol
LogP5.35
Rot. Bonds8

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

ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate (PubChem CID 10256802) has the molecular formula C23H18Cl2FNO7S and a molecular weight of 542.37 g/mol. Its IUPAC name is ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
PubChem CID10256802
Molecular FormulaC23H18Cl2FNO7S
Molecular Weight542.37 g/mol
Exact Mass541.02
IUPAC Nameethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H18Cl2FNO7S/c1-2-33-22(30)12-21(29)27-14-9-17(24)23(18(25)10-14)34-15-5-8-19(28)20(11-15)35(31,32)16-6-3-13(26)4-7-16/h3-11,28H,2,12H2,1H3,(H,27,29)
InChIKeyBPUZMGOUMNXQLN-UHFFFAOYSA-N
XLogP5.35
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate (CID 10256802) is ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
The InChIKey is BPUZMGOUMNXQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FNO7S/c1-2-33-22(30)12-21(29)27-14-9-17(24)23(18(25)10-14)34-15-5-8-19(28)20(11-15)35(31,32)16-6-3-13(26)4-7-16/h3-11,28H,2,12H2,1H3,(H,27,29).
What are the key properties of ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate?
ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate has a molecular weight of 542.37 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 10256802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).