(4-iodophenyl) benzoate

C13H9IO2 — CID 834742

IUPAC(4-iodophenyl) benzoate
SMILESO=C(Oc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C13H9IO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKeyYAHSINAVCDIIEJ-UHFFFAOYSA-N
MW324.12 g/mol
LogP3.51
Rot. Bonds2

About (4-iodophenyl) benzoate

(4-iodophenyl) benzoate (PubChem CID 834742) has the molecular formula C13H9IO2 and a molecular weight of 324.12 g/mol. Its IUPAC name is (4-iodophenyl) benzoate.

Molecular Properties

Compound Name(4-iodophenyl) benzoate
PubChem CID834742
Molecular FormulaC13H9IO2
Molecular Weight324.12 g/mol
Exact Mass323.96
IUPAC Name(4-iodophenyl) benzoate
SMILESO=C(Oc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C13H9IO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKeyYAHSINAVCDIIEJ-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) benzoate?
The IUPAC name of (4-iodophenyl) benzoate (CID 834742) is (4-iodophenyl) benzoate.
What is the SMILES notation for (4-iodophenyl) benzoate?
The canonical SMILES for (4-iodophenyl) benzoate is O=C(Oc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of (4-iodophenyl) benzoate?
The InChIKey is YAHSINAVCDIIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (4-iodophenyl) benzoate?
(4-iodophenyl) benzoate has a molecular weight of 324.12 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) benzoate is sourced from PubChem (CID 834742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).