2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol

C23H18BrClN2O3 — CID 171980803

About 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol

2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol (PubChem CID 171980803) has the molecular formula C23H18BrClN2O3 and a molecular weight of 485.77 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
• PubChem CID: 171980803
• Molecular Formula: C23H18BrClN2O3
• Molecular Weight: 485.77 g/mol
• Exact Mass: 484.02
• IUPAC Name: 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
• SMILES: Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)ccc3O)oc2c1
• InChI: InChI=1S/C23H18BrClN2O3/c1-11-4-6-17-19(8-11)30-23(27-17)15-9-14(5-7-18(15)28)26-10-16-12(2)21(25)13(3)20(24)22(16)29/h4-10,28-29H,1-3H3/b26-10+
• InChIKey: IRBFUCZZXLTFRB-NSKAYECMSA-N
• XLogP: 7.00
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
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 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol?

The IUPAC name of 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol (CID 171980803) is 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol.

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

The canonical SMILES for 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol is Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)ccc3O)oc2c1.

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

The InChIKey is IRBFUCZZXLTFRB-NSKAYECMSA-N. The full InChI is InChI=1S/C23H18BrClN2O3/c1-11-4-6-17-19(8-11)30-23(27-17)15-9-14(5-7-18(15)28)26-10-16-12(2)21(25)13(3)20(24)22(16)29/h4-10,28-29H,1-3H3/b26-10+.

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

2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol has a molecular weight of 485.77 g/mol, XLogP of 7.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol is sourced from PubChem (CID 171980803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).