2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C21H14I2N2O2 — CID 3098657

IUPAC2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2oc(-c3ccccc3/N=C/c3cc(I)cc(I)c3O)nc2c1
InChIInChI=1S/C21H14I2N2O2/c1-12-6-7-19-18(8-12)25-21(27-19)15-4-2-3-5-17(15)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+
InChIKeyAWOIDQAMKHEOHE-BHGWPJFGSA-N
MW580.16 g/mol
LogP6.47
Rot. Bonds3

About 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 3098657) has the molecular formula C21H14I2N2O2 and a molecular weight of 580.16 g/mol. Its IUPAC name is 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID3098657
Molecular FormulaC21H14I2N2O2
Molecular Weight580.16 g/mol
Exact Mass579.91
IUPAC Name2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2oc(-c3ccccc3/N=C/c3cc(I)cc(I)c3O)nc2c1
InChIInChI=1S/C21H14I2N2O2/c1-12-6-7-19-18(8-12)25-21(27-19)15-4-2-3-5-17(15)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+
InChIKeyAWOIDQAMKHEOHE-BHGWPJFGSA-N
XLogP6.47
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.16
LogP ≤ 56.47
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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Related Compounds

2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol
CID 2840728
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol
CID 3096685
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
CID 3314677
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
CID 3923532
2,4-dichloro-6-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3096849
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 3098657) is 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2oc(-c3ccccc3/N=C/c3cc(I)cc(I)c3O)nc2c1.
What is the InChIKey of 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is AWOIDQAMKHEOHE-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14I2N2O2/c1-12-6-7-19-18(8-12)25-21(27-19)15-4-2-3-5-17(15)24-11-13-9-14(22)10-16(23)20(13)26/h2-11,26H,1H3/b24-11+.
What are the key properties of 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 580.16 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3098657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).