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

C21H14Cl3NO5 — CID 10367292

IUPAC2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl3NO5/c22-13-3-1-11(2-4-13)7-12-8-15(5-6-18(12)26)30-19-16(23)9-14(10-17(19)24)25-20(27)21(28)29/h1-6,8-10,26H,7H2,(H,25,27)(H,28,29)
InChIKeyZGGVWYRGZAGLQW-UHFFFAOYSA-N
MW466.70 g/mol
LogP5.76
Rot. Bonds5

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

2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 10367292) has the molecular formula C21H14Cl3NO5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID10367292
Molecular FormulaC21H14Cl3NO5
Molecular Weight466.70 g/mol
Exact Mass464.99
IUPAC Name2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H14Cl3NO5/c22-13-3-1-11(2-4-13)7-12-8-15(5-6-18(12)26)30-19-16(23)9-14(10-17(19)24)25-20(27)21(28)29/h1-6,8-10,26H,7H2,(H,25,27)(H,28,29)
InChIKeyZGGVWYRGZAGLQW-UHFFFAOYSA-N
XLogP5.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 10367292) is 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is ZGGVWYRGZAGLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3NO5/c22-13-3-1-11(2-4-13)7-12-8-15(5-6-18(12)26)30-19-16(23)9-14(10-17(19)24)25-20(27)21(28)29/h1-6,8-10,26H,7H2,(H,25,27)(H,28,29).
What are the key properties of 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 466.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-[(4-chlorophenyl)methyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 10367292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).