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

C21H14Cl3NO6 — CID 10028223

IUPAC2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(Cl)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl3NO6/c22-11-3-1-10(2-4-11)18(27)14-9-13(5-6-17(14)26)31-19-15(23)7-12(8-16(19)24)25-20(28)21(29)30/h1-9,18,26-27H,(H,25,28)(H,29,30)
InChIKeyYKTQRPRPHNKHPF-UHFFFAOYSA-N
MW482.70 g/mol
LogP5.25
Rot. Bonds5

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

2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 10028223) has the molecular formula C21H14Cl3NO6 and a molecular weight of 482.70 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID10028223
Molecular FormulaC21H14Cl3NO6
Molecular Weight482.70 g/mol
Exact Mass480.99
IUPAC Name2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(Cl)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl3NO6/c22-11-3-1-10(2-4-11)18(27)14-9-13(5-6-17(14)26)31-19-15(23)7-12(8-16(19)24)25-20(28)21(29)30/h1-9,18,26-27H,(H,25,28)(H,29,30)
InChIKeyYKTQRPRPHNKHPF-UHFFFAOYSA-N
XLogP5.25
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 55.25
H-Bond Donors ≤ 54
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-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 10028223) is 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(Cl)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is YKTQRPRPHNKHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3NO6/c22-11-3-1-10(2-4-11)18(27)14-9-13(5-6-17(14)26)31-19-15(23)7-12(8-16(19)24)25-20(28)21(29)30/h1-9,18,26-27H,(H,25,28)(H,29,30).
What are the key properties of 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 482.70 g/mol, XLogP of 5.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 10028223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).