dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate

C40H30BIO8 — CID 158331377

IUPACdibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate
SMILESCOC(=O)c1ccccc1-c1cccc2c1oc1ccccc12.COC(=O)c1ccccc1I.OB(O)c1cccc2c1oc1ccccc12
InChIInChI=1S/C20H14O3.C12H9BO3.C8H7IO2/c1-22-20(21)17-9-3-2-7-13(17)15-10-6-11-16-14-8-4-5-12-18(14)23-19(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;1-11-8(10)6-4-2-3-5-7(6)9/h2-12H,1H3;1-7,14-15H;2-5H,1H3
InChIKeyGQAZABUXYMOWLK-UHFFFAOYSA-N
MW776.39 g/mol
LogP8.38
Rot. Bonds4

About dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate

dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate (PubChem CID 158331377) has the molecular formula C40H30BIO8 and a molecular weight of 776.39 g/mol. Its IUPAC name is dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate.

Molecular Properties

Compound Namedibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate
PubChem CID158331377
Molecular FormulaC40H30BIO8
Molecular Weight776.39 g/mol
Exact Mass776.11
IUPAC Namedibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate
SMILESCOC(=O)c1ccccc1-c1cccc2c1oc1ccccc12.COC(=O)c1ccccc1I.OB(O)c1cccc2c1oc1ccccc12
InChIInChI=1S/C20H14O3.C12H9BO3.C8H7IO2/c1-22-20(21)17-9-3-2-7-13(17)15-10-6-11-16-14-8-4-5-12-18(14)23-19(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;1-11-8(10)6-4-2-3-5-7(6)9/h2-12H,1H3;1-7,14-15H;2-5H,1H3
InChIKeyGQAZABUXYMOWLK-UHFFFAOYSA-N
XLogP8.38
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.39
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate?
The IUPAC name of dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate (CID 158331377) is dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate.
What is the SMILES notation for dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate?
The canonical SMILES for dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate is COC(=O)c1ccccc1-c1cccc2c1oc1ccccc12.COC(=O)c1ccccc1I.OB(O)c1cccc2c1oc1ccccc12.
What is the InChIKey of dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate?
The InChIKey is GQAZABUXYMOWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3.C12H9BO3.C8H7IO2/c1-22-20(21)17-9-3-2-7-13(17)15-10-6-11-16-14-8-4-5-12-18(14)23-19(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;1-11-8(10)6-4-2-3-5-7(6)9/h2-12H,1H3;1-7,14-15H;2-5H,1H3.
What are the key properties of dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate?
dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate has a molecular weight of 776.39 g/mol, XLogP of 8.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate is sourced from PubChem (CID 158331377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).