2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid

C20H12Cl2FNO7S — CID 10228765

IUPAC2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C20H12Cl2FNO7S/c21-14-7-11(24-19(26)20(27)28)8-15(22)18(14)31-12-3-6-16(25)17(9-12)32(29,30)13-4-1-10(23)2-5-13/h1-9,25H,(H,24,26)(H,27,28)
InChIKeyCQQCIGLTFNCTAE-UHFFFAOYSA-N
MW500.29 g/mol
LogP4.49
Rot. Bonds5

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

2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 10228765) has the molecular formula C20H12Cl2FNO7S and a molecular weight of 500.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID10228765
Molecular FormulaC20H12Cl2FNO7S
Molecular Weight500.29 g/mol
Exact Mass498.97
IUPAC Name2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C20H12Cl2FNO7S/c21-14-7-11(24-19(26)20(27)28)8-15(22)18(14)31-12-3-6-16(25)17(9-12)32(29,30)13-4-1-10(23)2-5-13/h1-9,25H,(H,24,26)(H,27,28)
InChIKeyCQQCIGLTFNCTAE-UHFFFAOYSA-N
XLogP4.49
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.29
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 10228765) is 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is CQQCIGLTFNCTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FNO7S/c21-14-7-11(24-19(26)20(27)28)8-15(22)18(14)31-12-3-6-16(25)17(9-12)32(29,30)13-4-1-10(23)2-5-13/h1-9,25H,(H,24,26)(H,27,28).
What are the key properties of 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 500.29 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 10228765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).