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

C21H12Cl2FNO6 — CID 11754164

IUPAC2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H12Cl2FNO6/c22-15-7-12(25-20(28)21(29)30)8-16(23)19(15)31-13-5-6-17(26)14(9-13)18(27)10-1-3-11(24)4-2-10/h1-9,26H,(H,25,28)(H,29,30)
InChIKeyXVVTZORFWQJUJQ-UHFFFAOYSA-N
MW464.23 g/mol
LogP4.88
Rot. Bonds5

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

2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 11754164) has the molecular formula C21H12Cl2FNO6 and a molecular weight of 464.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID11754164
Molecular FormulaC21H12Cl2FNO6
Molecular Weight464.23 g/mol
Exact Mass463.00
IUPAC Name2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H12Cl2FNO6/c22-15-7-12(25-20(28)21(29)30)8-16(23)19(15)31-13-5-6-17(26)14(9-13)18(27)10-1-3-11(24)4-2-10/h1-9,26H,(H,25,28)(H,29,30)
InChIKeyXVVTZORFWQJUJQ-UHFFFAOYSA-N
XLogP4.88
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 11754164) is 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is XVVTZORFWQJUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FNO6/c22-15-7-12(25-20(28)21(29)30)8-16(23)19(15)31-13-5-6-17(26)14(9-13)18(27)10-1-3-11(24)4-2-10/h1-9,26H,(H,25,28)(H,29,30).
What are the key properties of 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 464.23 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(4-fluorobenzoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 11754164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).