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

C21H14Cl2FNO7S — CID 11756210

IUPAC2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO7S/c22-15-7-13(25-20(27)21(28)29)8-16(23)19(15)32-14-5-6-17(26)18(9-14)33(30,31)10-11-1-3-12(24)4-2-11/h1-9,26H,10H2,(H,25,27)(H,28,29)
InChIKeyZOBWILHXCHOZRX-UHFFFAOYSA-N
MW514.31 g/mol
LogP4.63
Rot. Bonds6

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

2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 11756210) has the molecular formula C21H14Cl2FNO7S and a molecular weight of 514.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID11756210
Molecular FormulaC21H14Cl2FNO7S
Molecular Weight514.31 g/mol
Exact Mass512.99
IUPAC Name2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO7S/c22-15-7-13(25-20(27)21(28)29)8-16(23)19(15)32-14-5-6-17(26)18(9-14)33(30,31)10-11-1-3-12(24)4-2-11/h1-9,26H,10H2,(H,25,27)(H,28,29)
InChIKeyZOBWILHXCHOZRX-UHFFFAOYSA-N
XLogP4.63
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 11756210) is 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is ZOBWILHXCHOZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO7S/c22-15-7-13(25-20(27)21(28)29)8-16(23)19(15)32-14-5-6-17(26)18(9-14)33(30,31)10-11-1-3-12(24)4-2-11/h1-9,26H,10H2,(H,25,27)(H,28,29).
What are the key properties of 2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 514.31 g/mol, XLogP of 4.63, 6 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)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 11756210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).