4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid

C22H12I2O6 — CID 23586577

IUPAC4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)c2ccc(I)cc2)cc1C(=O)c1ccc(I)cc1
InChIInChI=1S/C22H12I2O6/c23-13-5-1-11(2-6-13)19(25)15-9-16(18(22(29)30)10-17(15)21(27)28)20(26)12-3-7-14(24)8-4-12/h1-10H,(H,27,28)(H,29,30)
InChIKeyTZKKWGVCICBQLO-UHFFFAOYSA-N
MW626.14 g/mol
LogP4.75
Rot. Bonds6

About 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid

4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid (PubChem CID 23586577) has the molecular formula C22H12I2O6 and a molecular weight of 626.14 g/mol. Its IUPAC name is 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid
PubChem CID23586577
Molecular FormulaC22H12I2O6
Molecular Weight626.14 g/mol
Exact Mass625.87
IUPAC Name4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)c2ccc(I)cc2)cc1C(=O)c1ccc(I)cc1
InChIInChI=1S/C22H12I2O6/c23-13-5-1-11(2-6-13)19(25)15-9-16(18(22(29)30)10-17(15)21(27)28)20(26)12-3-7-14(24)8-4-12/h1-10H,(H,27,28)(H,29,30)
InChIKeyTZKKWGVCICBQLO-UHFFFAOYSA-N
XLogP4.75
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.14
LogP ≤ 54.75
H-Bond Donors ≤ 52
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 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid (CID 23586577) is 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)c2ccc(I)cc2)cc1C(=O)c1ccc(I)cc1.
What is the InChIKey of 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is TZKKWGVCICBQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12I2O6/c23-13-5-1-11(2-6-13)19(25)15-9-16(18(22(29)30)10-17(15)21(27)28)20(26)12-3-7-14(24)8-4-12/h1-10H,(H,27,28)(H,29,30).
What are the key properties of 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid?
4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 626.14 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23586577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).