2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol

C21H15I2N3O2 — CID 4025324

IUPAC2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cc(I)cc(I)c4O)ccc3O)[nH]c2c1
InChIInChI=1S/C21H15I2N3O2/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+
InChIKeyKOORXRCFBXCLGD-YSURURNPSA-N
MW595.18 g/mol
LogP5.91
Rot. Bonds3

About 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol

2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol (PubChem CID 4025324) has the molecular formula C21H15I2N3O2 and a molecular weight of 595.18 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
PubChem CID4025324
Molecular FormulaC21H15I2N3O2
Molecular Weight595.18 g/mol
Exact Mass594.93
IUPAC Name2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
SMILESCc1ccc2nc(-c3cc(/N=C/c4cc(I)cc(I)c4O)ccc3O)[nH]c2c1
InChIInChI=1S/C21H15I2N3O2/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+
InChIKeyKOORXRCFBXCLGD-YSURURNPSA-N
XLogP5.91
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.18
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol (CID 4025324) is 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol is Cc1ccc2nc(-c3cc(/N=C/c4cc(I)cc(I)c4O)ccc3O)[nH]c2c1.
What is the InChIKey of 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
The InChIKey is KOORXRCFBXCLGD-YSURURNPSA-N. The full InChI is InChI=1S/C21H15I2N3O2/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 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol has a molecular weight of 595.18 g/mol, XLogP of 5.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 4025324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).