2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol

C22H16I2N2O2 — CID 3314677

IUPAC2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
SMILESCc1cc(C)c2oc(-c3ccc(/N=C/c4cc(I)cc(I)c4O)cc3)nc2c1
InChIInChI=1S/C22H16I2N2O2/c1-12-7-13(2)21-19(8-12)26-22(28-21)14-3-5-17(6-4-14)25-11-15-9-16(23)10-18(24)20(15)27/h3-11,27H,1-2H3/b25-11+
InChIKeyGMBVYSRQFYSURA-OPEKNORGSA-N
MW594.19 g/mol
LogP6.78
Rot. Bonds3

About 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol

2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol (PubChem CID 3314677) has the molecular formula C22H16I2N2O2 and a molecular weight of 594.19 g/mol. Its IUPAC name is 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
PubChem CID3314677
Molecular FormulaC22H16I2N2O2
Molecular Weight594.19 g/mol
Exact Mass593.93
IUPAC Name2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
SMILESCc1cc(C)c2oc(-c3ccc(/N=C/c4cc(I)cc(I)c4O)cc3)nc2c1
InChIInChI=1S/C22H16I2N2O2/c1-12-7-13(2)21-19(8-12)26-22(28-21)14-3-5-17(6-4-14)25-11-15-9-16(23)10-18(24)20(15)27/h3-11,27H,1-2H3/b25-11+
InChIKeyGMBVYSRQFYSURA-OPEKNORGSA-N
XLogP6.78
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.19
LogP ≤ 56.78
H-Bond Donors ≤ 51
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-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol (CID 3314677) is 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol is Cc1cc(C)c2oc(-c3ccc(/N=C/c4cc(I)cc(I)c4O)cc3)nc2c1.
What is the InChIKey of 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
The InChIKey is GMBVYSRQFYSURA-OPEKNORGSA-N. The full InChI is InChI=1S/C22H16I2N2O2/c1-12-7-13(2)21-19(8-12)26-22(28-21)14-3-5-17(6-4-14)25-11-15-9-16(23)10-18(24)20(15)27/h3-11,27H,1-2H3/b25-11+.
What are the key properties of 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol?
2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol has a molecular weight of 594.19 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 3314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).