2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid

C16H4Cl6O8 — CID 14009273

IUPAC2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C16H4Cl6O8/c17-3-1-5(19)11(7(9(3)21)13(23)24)29-15(27)16(28)30-12-6(20)2-4(18)10(22)8(12)14(25)26/h1-2H,(H,23,24)(H,25,26)
InChIKeyUICHTVDWXUXMGB-UHFFFAOYSA-N
MW536.92 g/mol
LogP5.51
Rot. Bonds4

About 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid

2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid (PubChem CID 14009273) has the molecular formula C16H4Cl6O8 and a molecular weight of 536.92 g/mol. Its IUPAC name is 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid
PubChem CID14009273
Molecular FormulaC16H4Cl6O8
Molecular Weight536.92 g/mol
Exact Mass533.80
IUPAC Name2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C16H4Cl6O8/c17-3-1-5(19)11(7(9(3)21)13(23)24)29-15(27)16(28)30-12-6(20)2-4(18)10(22)8(12)14(25)26/h1-2H,(H,23,24)(H,25,26)
InChIKeyUICHTVDWXUXMGB-UHFFFAOYSA-N
XLogP5.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.92
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid?
The IUPAC name of 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid (CID 14009273) is 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid.
What is the SMILES notation for 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid?
The canonical SMILES for 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid is O=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid?
The InChIKey is UICHTVDWXUXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4Cl6O8/c17-3-1-5(19)11(7(9(3)21)13(23)24)29-15(27)16(28)30-12-6(20)2-4(18)10(22)8(12)14(25)26/h1-2H,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid?
2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid has a molecular weight of 536.92 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-3,4,6-trichlorophenoxy)-2-oxoacetyl]oxy-3,5,6-trichlorobenzoic acid is sourced from PubChem (CID 14009273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).