4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C20H11BrI2N2O2 — CID 3977904

About 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 3977904) has the molecular formula C20H11BrI2N2O2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
• PubChem CID: 3977904
• Molecular Formula: C20H11BrI2N2O2
• Molecular Weight: 645.03 g/mol
• Exact Mass: 643.81
• IUPAC Name: 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
• SMILES: Oc1c(I)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1
• InChI: InChI=1S/C20H11BrI2N2O2/c21-13-7-12(19(26)16(23)8-13)10-24-15-5-6-18-17(9-15)25-20(27-18)11-1-3-14(22)4-2-11/h1-10,26H/b24-10+
• InChIKey: NEWNVXQDEIMJIR-YSURURNPSA-N
• XLogP: 6.92
• TPSA: 58.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.03
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?

The IUPAC name of 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 3977904) is 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

What is the SMILES notation for 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?

The canonical SMILES for 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is Oc1c(I)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1.

What is the InChIKey of 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?

The InChIKey is NEWNVXQDEIMJIR-YSURURNPSA-N. The full InChI is InChI=1S/C20H11BrI2N2O2/c21-13-7-12(19(26)16(23)8-13)10-24-15-5-6-18-17(9-15)25-20(27-18)11-1-3-14(22)4-2-11/h1-10,26H/b24-10+.

What are the key properties of 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?

4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 645.03 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 3977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).