6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate

C20H20I2O4 — CID 4926782

IUPAC6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
SMILESO=C(OCCCCCCOC(=O)c1ccccc1I)c1ccccc1I
InChIInChI=1S/C20H20I2O4/c21-17-11-5-3-9-15(17)19(23)25-13-7-1-2-8-14-26-20(24)16-10-4-6-12-18(16)22/h3-6,9-12H,1-2,7-8,13-14H2
InChIKeyYOFKOWGAMYSNCJ-UHFFFAOYSA-N
MW578.18 g/mol
LogP5.47
Rot. Bonds9

About 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate

6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate (PubChem CID 4926782) has the molecular formula C20H20I2O4 and a molecular weight of 578.18 g/mol. Its IUPAC name is 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate.

Molecular Properties

Compound Name6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
PubChem CID4926782
Molecular FormulaC20H20I2O4
Molecular Weight578.18 g/mol
Exact Mass577.95
IUPAC Name6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
SMILESO=C(OCCCCCCOC(=O)c1ccccc1I)c1ccccc1I
InChIInChI=1S/C20H20I2O4/c21-17-11-5-3-9-15(17)19(23)25-13-7-1-2-8-14-26-20(24)16-10-4-6-12-18(16)22/h3-6,9-12H,1-2,7-8,13-14H2
InChIKeyYOFKOWGAMYSNCJ-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.18
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
(3-ethoxy-3-oxopropyl) 2-iodobenzoate
CID 119090059
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate?
The IUPAC name of 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate (CID 4926782) is 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate.
What is the SMILES notation for 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate?
The canonical SMILES for 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate is O=C(OCCCCCCOC(=O)c1ccccc1I)c1ccccc1I.
What is the InChIKey of 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate?
The InChIKey is YOFKOWGAMYSNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20I2O4/c21-17-11-5-3-9-15(17)19(23)25-13-7-1-2-8-14-26-20(24)16-10-4-6-12-18(16)22/h3-6,9-12H,1-2,7-8,13-14H2.
What are the key properties of 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate?
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate has a molecular weight of 578.18 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate is sourced from PubChem (CID 4926782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).