4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid

C20H10Cl4O6 — CID 139971212

IUPAC4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2c(Cl)c(Cl)c(Cl)c(Oc3ccc(C(=O)O)cc3)c2Cl)cc1
InChIInChI=1S/C20H10Cl4O6/c21-13-14(22)17(29-11-5-1-9(2-6-11)19(25)26)16(24)18(15(13)23)30-12-7-3-10(4-8-12)20(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyRCTZHHRDHTYXIF-UHFFFAOYSA-N
MW488.11 g/mol
LogP7.28
Rot. Bonds6

About 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid

4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid (PubChem CID 139971212) has the molecular formula C20H10Cl4O6 and a molecular weight of 488.11 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
PubChem CID139971212
Molecular FormulaC20H10Cl4O6
Molecular Weight488.11 g/mol
Exact Mass485.92
IUPAC Name4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2c(Cl)c(Cl)c(Cl)c(Oc3ccc(C(=O)O)cc3)c2Cl)cc1
InChIInChI=1S/C20H10Cl4O6/c21-13-14(22)17(29-11-5-1-9(2-6-11)19(25)26)16(24)18(15(13)23)30-12-7-3-10(4-8-12)20(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyRCTZHHRDHTYXIF-UHFFFAOYSA-N
XLogP7.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.11
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid (CID 139971212) is 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid is O=C(O)c1ccc(Oc2c(Cl)c(Cl)c(Cl)c(Oc3ccc(C(=O)O)cc3)c2Cl)cc1.
What is the InChIKey of 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid?
The InChIKey is RCTZHHRDHTYXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl4O6/c21-13-14(22)17(29-11-5-1-9(2-6-11)19(25)26)16(24)18(15(13)23)30-12-7-3-10(4-8-12)20(27)28/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid?
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid has a molecular weight of 488.11 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid is sourced from PubChem (CID 139971212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).