1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol

C20H23BrI2O4 — CID 159977727

IUPAC1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol
SMILESBrCc1ccc(I)cc1.Ic1ccc(COC2COC2)cc1.OC1COC1
InChIInChI=1S/C10H11IO2.C7H6BrI.C3H6O2/c11-9-3-1-8(2-4-9)5-13-10-6-12-7-10;8-5-6-1-3-7(9)4-2-6;4-3-1-5-2-3/h1-4,10H,5-7H2;1-4H,5H2;3-4H,1-2H2
InChIKeyOFJGAEYTFKYXCC-UHFFFAOYSA-N
MW661.11 g/mol
LogP4.77
Rot. Bonds4

About 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol

1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol (PubChem CID 159977727) has the molecular formula C20H23BrI2O4 and a molecular weight of 661.11 g/mol. Its IUPAC name is 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol.

Molecular Properties

Compound Name1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol
PubChem CID159977727
Molecular FormulaC20H23BrI2O4
Molecular Weight661.11 g/mol
Exact Mass659.89
IUPAC Name1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol
SMILESBrCc1ccc(I)cc1.Ic1ccc(COC2COC2)cc1.OC1COC1
InChIInChI=1S/C10H11IO2.C7H6BrI.C3H6O2/c11-9-3-1-8(2-4-9)5-13-10-6-12-7-10;8-5-6-1-3-7(9)4-2-6;4-3-1-5-2-3/h1-4,10H,5-7H2;1-4H,5H2;3-4H,1-2H2
InChIKeyOFJGAEYTFKYXCC-UHFFFAOYSA-N
XLogP4.77
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.11
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol?
The IUPAC name of 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol (CID 159977727) is 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol.
What is the SMILES notation for 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol?
The canonical SMILES for 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol is BrCc1ccc(I)cc1.Ic1ccc(COC2COC2)cc1.OC1COC1.
What is the InChIKey of 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol?
The InChIKey is OFJGAEYTFKYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2.C7H6BrI.C3H6O2/c11-9-3-1-8(2-4-9)5-13-10-6-12-7-10;8-5-6-1-3-7(9)4-2-6;4-3-1-5-2-3/h1-4,10H,5-7H2;1-4H,5H2;3-4H,1-2H2.
What are the key properties of 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol?
1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol has a molecular weight of 661.11 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-iodobenzene;3-[(4-iodophenyl)methoxy]oxetane;oxetan-3-ol is sourced from PubChem (CID 159977727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).