2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid

C16H10I4O6 — CID 121408666

IUPAC2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid
SMILESO=C(O)c1cc(I)c(O)c(I)c1CCc1c(C(=O)O)cc(I)c(O)c1I
InChIInChI=1S/C16H10I4O6/c17-9-3-7(15(23)24)5(11(19)13(9)21)1-2-6-8(16(25)26)4-10(18)14(22)12(6)20/h3-4,21-22H,1-2H2,(H,23,24)(H,25,26)
InChIKeyUNLNMQXNAYJKPZ-UHFFFAOYSA-N
MW805.87 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid

2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid (PubChem CID 121408666) has the molecular formula C16H10I4O6 and a molecular weight of 805.87 g/mol. Its IUPAC name is 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid
PubChem CID121408666
Molecular FormulaC16H10I4O6
Molecular Weight805.87 g/mol
Exact Mass805.67
IUPAC Name2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid
SMILESO=C(O)c1cc(I)c(O)c(I)c1CCc1c(C(=O)O)cc(I)c(O)c1I
InChIInChI=1S/C16H10I4O6/c17-9-3-7(15(23)24)5(11(19)13(9)21)1-2-6-8(16(25)26)4-10(18)14(22)12(6)20/h3-4,21-22H,1-2H2,(H,23,24)(H,25,26)
InChIKeyUNLNMQXNAYJKPZ-UHFFFAOYSA-N
XLogP4.70
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.87
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid?
The IUPAC name of 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid (CID 121408666) is 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid.
What is the SMILES notation for 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid?
The canonical SMILES for 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid is O=C(O)c1cc(I)c(O)c(I)c1CCc1c(C(=O)O)cc(I)c(O)c1I.
What is the InChIKey of 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid?
The InChIKey is UNLNMQXNAYJKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10I4O6/c17-9-3-7(15(23)24)5(11(19)13(9)21)1-2-6-8(16(25)26)4-10(18)14(22)12(6)20/h3-4,21-22H,1-2H2,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid?
2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid has a molecular weight of 805.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid is sourced from PubChem (CID 121408666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).