1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine

C20H14BrN3O2 — CID 4078016

About 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine

1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine (PubChem CID 4078016) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
• PubChem CID: 4078016
• Molecular Formula: C20H14BrN3O2
• Molecular Weight: 408.26 g/mol
• Exact Mass: 407.03
• IUPAC Name: 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
• SMILES: COc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1
• InChI: InChI=1S/C20H14BrN3O2/c1-25-18-4-2-15(21)10-14(18)12-23-16-3-5-19-17(11-16)24-20(26-19)13-6-8-22-9-7-13/h2-12H,1H3/b23-12+
• InChIKey: VCKSPXNUQGAIAG-FSJBWODESA-N
• XLogP: 5.41
• TPSA: 60.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.26
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
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 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?

The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine (CID 4078016) is 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine.

What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?

The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine is COc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1.

What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?

The InChIKey is VCKSPXNUQGAIAG-FSJBWODESA-N. The full InChI is InChI=1S/C20H14BrN3O2/c1-25-18-4-2-15(21)10-14(18)12-23-16-3-5-19-17(11-16)24-20(26-19)13-6-8-22-9-7-13/h2-12H,1H3/b23-12+.

What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine?

1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine has a molecular weight of 408.26 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine is sourced from PubChem (CID 4078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).