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

C21H14BrIN2O2 — CID 5218067

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

4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 5218067) has the molecular formula C21H14BrIN2O2 and a molecular weight of 533.16 g/mol. Its IUPAC name is 4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
• PubChem CID: 5218067
• Molecular Formula: C21H14BrIN2O2
• Molecular Weight: 533.16 g/mol
• Exact Mass: 531.93
• IUPAC Name: 4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
• SMILES: Cc1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(I)c4O)cc3)nc2c1
• InChI: InChI=1S/C21H14BrIN2O2/c1-12-2-7-19-18(8-12)25-21(27-19)13-3-5-16(6-4-13)24-11-14-9-15(22)10-17(23)20(14)26/h2-11,26H,1H3/b24-11+
• InChIKey: DNVZGVJPSPUXLO-BHGWPJFGSA-N
• XLogP: 6.63
• 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	533.16
LogP ≤ 5	6.63
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-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The IUPAC name of 4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 5218067) is 4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

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

The canonical SMILES for 4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(I)c4O)cc3)nc2c1.

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

The InChIKey is DNVZGVJPSPUXLO-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14BrIN2O2/c1-12-2-7-19-18(8-12)25-21(27-19)13-3-5-16(6-4-13)24-11-14-9-15(22)10-17(23)20(14)26/h2-11,26H,1H3/b24-11+.

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

4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 533.16 g/mol, XLogP of 6.63, 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-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 5218067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).