3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol

C21H12Br2Cl2N2O3 — CID 4588794

About 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol

3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol (PubChem CID 4588794) has the molecular formula C21H12Br2Cl2N2O3 and a molecular weight of 571.05 g/mol. Its IUPAC name is 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol
• PubChem CID: 4588794
• Molecular Formula: C21H12Br2Cl2N2O3
• Molecular Weight: 571.05 g/mol
• Exact Mass: 567.86
• IUPAC Name: 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1O
• InChI: InChI=1S/C21H12Br2Cl2N2O3/c1-29-18-8-14(22)19(23)13(20(18)28)9-26-11-3-4-15(25)12(7-11)21-27-16-6-10(24)2-5-17(16)30-21/h2-9,28H,1H3/b26-9+
• InChIKey: JTPXCOGXJUHPSB-JQAMDZJQSA-N
• XLogP: 7.79
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	7.79
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-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol (CID 4588794) is 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol.

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

The canonical SMILES for 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol is COc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1O.

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

The InChIKey is JTPXCOGXJUHPSB-JQAMDZJQSA-N. The full InChI is InChI=1S/C21H12Br2Cl2N2O3/c1-29-18-8-14(22)19(23)13(20(18)28)9-26-11-3-4-15(25)12(7-11)21-27-16-6-10(24)2-5-17(16)30-21/h2-9,28H,1H3/b26-9+.

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

3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol has a molecular weight of 571.05 g/mol, XLogP of 7.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 4588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).