4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol

C21H15BrClN3O2 — CID 4533960

IUPAC4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)[nH]c2c1
InChIInChI=1S/C21H15BrClN3O2/c1-11-2-4-17-18(6-11)26-21(25-17)15-9-14(3-5-19(15)27)24-10-12-7-13(22)8-16(23)20(12)28/h2-10,27-28H,1H3,(H,25,26)/b24-10+
InChIKeyGGEANYDVTYGXEQ-YSURURNPSA-N
MW456.73 g/mol
LogP6.12
Rot. Bonds3

About 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol

4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 4533960) has the molecular formula C21H15BrClN3O2 and a molecular weight of 456.73 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID4533960
Molecular FormulaC21H15BrClN3O2
Molecular Weight456.73 g/mol
Exact Mass455.00
IUPAC Name4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)[nH]c2c1
InChIInChI=1S/C21H15BrClN3O2/c1-11-2-4-17-18(6-11)26-21(25-17)15-9-14(3-5-19(15)27)24-10-12-7-13(22)8-16(23)20(12)28/h2-10,27-28H,1H3,(H,25,26)/b24-10+
InChIKeyGGEANYDVTYGXEQ-YSURURNPSA-N
XLogP6.12
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol (CID 4533960) is 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)[nH]c2c1.
What is the InChIKey of 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is GGEANYDVTYGXEQ-YSURURNPSA-N. The full InChI is InChI=1S/C21H15BrClN3O2/c1-11-2-4-17-18(6-11)26-21(25-17)15-9-14(3-5-19(15)27)24-10-12-7-13(22)8-16(23)20(12)28/h2-10,27-28H,1H3,(H,25,26)/b24-10+.
What are the key properties of 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol?
4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 456.73 g/mol, XLogP of 6.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 4533960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).