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

C21H14Cl2FNO7S — CID 22344855

IUPAC3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO7S/c22-15-7-12(25-19(27)10-20(28)29)8-16(23)21(15)32-13-3-6-17(26)18(9-13)33(30,31)14-4-1-11(24)2-5-14/h1-9,26H,10H2,(H,25,27)(H,28,29)
InChIKeyAKBBHCHDROZINA-UHFFFAOYSA-N
MW514.31 g/mol
LogP4.88
Rot. Bonds7

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

3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (PubChem CID 22344855) has the molecular formula C21H14Cl2FNO7S and a molecular weight of 514.31 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
PubChem CID22344855
Molecular FormulaC21H14Cl2FNO7S
Molecular Weight514.31 g/mol
Exact Mass512.99
IUPAC Name3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO7S/c22-15-7-12(25-19(27)10-20(28)29)8-16(23)21(15)32-13-3-6-17(26)18(9-13)33(30,31)14-4-1-11(24)2-5-14/h1-9,26H,10H2,(H,25,27)(H,28,29)
InChIKeyAKBBHCHDROZINA-UHFFFAOYSA-N
XLogP4.88
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (CID 22344855) is 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The InChIKey is AKBBHCHDROZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO7S/c22-15-7-12(25-19(27)10-20(28)29)8-16(23)21(15)32-13-3-6-17(26)18(9-13)33(30,31)14-4-1-11(24)2-5-14/h1-9,26H,10H2,(H,25,27)(H,28,29).
What are the key properties of 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid has a molecular weight of 514.31 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 22344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).