3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C22H16Br2N2O3 — CID 5222286

About 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 5222286) has the molecular formula C22H16Br2N2O3 and a molecular weight of 516.19 g/mol. Its IUPAC name is 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
• PubChem CID: 5222286
• Molecular Formula: C22H16Br2N2O3
• Molecular Weight: 516.19 g/mol
• Exact Mass: 513.95
• IUPAC Name: 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
• SMILES: COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1O
• InChI: InChI=1S/C22H16Br2N2O3/c1-12-6-7-18-17(8-12)26-22(29-18)13-4-3-5-14(9-13)25-11-15-20(24)16(23)10-19(28-2)21(15)27/h3-11,27H,1-2H3/b25-11+
• InChIKey: IKZQGWHWTBHNKD-OPEKNORGSA-N
• XLogP: 6.79
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.19
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The IUPAC name of 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 5222286) is 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

What is the SMILES notation for 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The canonical SMILES for 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1O.

What is the InChIKey of 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The InChIKey is IKZQGWHWTBHNKD-OPEKNORGSA-N. The full InChI is InChI=1S/C22H16Br2N2O3/c1-12-6-7-18-17(8-12)26-22(29-18)13-4-3-5-14(9-13)25-11-15-20(24)16(23)10-19(28-2)21(15)27/h3-11,27H,1-2H3/b25-11+.

What are the key properties of 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 516.19 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 5222286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).