(2-iodophenyl) 4-iodobenzoate

C13H8I2O2 — CID 125485845

IUPAC(2-iodophenyl) 4-iodobenzoate
SMILESO=C(Oc1ccccc1I)c1ccc(I)cc1
InChIInChI=1S/C13H8I2O2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H
InChIKeyOFOYGUFKWAZOFZ-UHFFFAOYSA-N
MW450.01 g/mol
LogP4.11
Rot. Bonds2

About (2-iodophenyl) 4-iodobenzoate

(2-iodophenyl) 4-iodobenzoate (PubChem CID 125485845) has the molecular formula C13H8I2O2 and a molecular weight of 450.01 g/mol. Its IUPAC name is (2-iodophenyl) 4-iodobenzoate.

Molecular Properties

Compound Name(2-iodophenyl) 4-iodobenzoate
PubChem CID125485845
Molecular FormulaC13H8I2O2
Molecular Weight450.01 g/mol
Exact Mass449.86
IUPAC Name(2-iodophenyl) 4-iodobenzoate
SMILESO=C(Oc1ccccc1I)c1ccc(I)cc1
InChIInChI=1S/C13H8I2O2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H
InChIKeyOFOYGUFKWAZOFZ-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-iodophenyl) 4-bromobenzoate
CID 11211820
4-O-(2-iodophenyl) 1-O-[2-(trifluoromethyl)phenyl] benzene-1,4-dicarboxylate
CID 20540489
4-iodobenzenecarboperoxoic acid
CID 22125857
(4-iodobenzoyl) 4-iodobenzenecarboperoxoate
CID 141495091
(2-iodophenyl) methyl carbonate
CID 102340361
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
CID 172627144
CID 172627144
(2-iodophenyl) 3-bromopropanoate
CID 102051950
2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
CID 176623674
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
(2,6-diiodophenyl) benzoate;phenol
CID 157230228
(2-chlorophenyl) 4-bromobenzoate
CID 530842

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl) 4-iodobenzoate?
The IUPAC name of (2-iodophenyl) 4-iodobenzoate (CID 125485845) is (2-iodophenyl) 4-iodobenzoate.
What is the SMILES notation for (2-iodophenyl) 4-iodobenzoate?
The canonical SMILES for (2-iodophenyl) 4-iodobenzoate is O=C(Oc1ccccc1I)c1ccc(I)cc1.
What is the InChIKey of (2-iodophenyl) 4-iodobenzoate?
The InChIKey is OFOYGUFKWAZOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2O2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H.
What are the key properties of (2-iodophenyl) 4-iodobenzoate?
(2-iodophenyl) 4-iodobenzoate has a molecular weight of 450.01 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl) 4-iodobenzoate is sourced from PubChem (CID 125485845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).