4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid

C16H8I2O8 — CID 18997319

IUPAC4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid
SMILESO=C(O)c1cc(I)c(-c2cc(C(=O)O)c(C(=O)O)cc2I)cc1C(=O)O
InChIInChI=1S/C16H8I2O8/c17-11-3-9(15(23)24)7(13(19)20)1-5(11)6-2-8(14(21)22)10(16(25)26)4-12(6)18/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyWBMPFPXZYDLBFN-UHFFFAOYSA-N
MW582.04 g/mol
LogP3.36
Rot. Bonds5

About 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid

4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid (PubChem CID 18997319) has the molecular formula C16H8I2O8 and a molecular weight of 582.04 g/mol. Its IUPAC name is 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid.

Molecular Properties

Compound Name4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid
PubChem CID18997319
Molecular FormulaC16H8I2O8
Molecular Weight582.04 g/mol
Exact Mass581.83
IUPAC Name4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid
SMILESO=C(O)c1cc(I)c(-c2cc(C(=O)O)c(C(=O)O)cc2I)cc1C(=O)O
InChIInChI=1S/C16H8I2O8/c17-11-3-9(15(23)24)7(13(19)20)1-5(11)6-2-8(14(21)22)10(16(25)26)4-12(6)18/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyWBMPFPXZYDLBFN-UHFFFAOYSA-N
XLogP3.36
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.04
LogP ≤ 53.36
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 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid?
The IUPAC name of 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid (CID 18997319) is 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid.
What is the SMILES notation for 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid?
The canonical SMILES for 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid is O=C(O)c1cc(I)c(-c2cc(C(=O)O)c(C(=O)O)cc2I)cc1C(=O)O.
What is the InChIKey of 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid?
The InChIKey is WBMPFPXZYDLBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8I2O8/c17-11-3-9(15(23)24)7(13(19)20)1-5(11)6-2-8(14(21)22)10(16(25)26)4-12(6)18/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid?
4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid has a molecular weight of 582.04 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid is sourced from PubChem (CID 18997319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).