2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol

C21H13ClI2N2O2 — CID 2840728

IUPAC2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C21H13ClI2N2O2/c1-11-2-3-12(21-26-18-8-14(22)4-5-19(18)28-21)7-17(11)25-10-13-6-15(23)9-16(24)20(13)27/h2-10,27H,1H3/b25-10+
InChIKeyYPVBQJFXFAEXGB-KIBLKLHPSA-N
MW614.61 g/mol
LogP7.12
Rot. Bonds3

About 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol

2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol (PubChem CID 2840728) has the molecular formula C21H13ClI2N2O2 and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol
PubChem CID2840728
Molecular FormulaC21H13ClI2N2O2
Molecular Weight614.61 g/mol
Exact Mass613.88
IUPAC Name2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C21H13ClI2N2O2/c1-11-2-3-12(21-26-18-8-14(22)4-5-19(18)28-21)7-17(11)25-10-13-6-15(23)9-16(24)20(13)27/h2-10,27H,1H3/b25-10+
InChIKeyYPVBQJFXFAEXGB-KIBLKLHPSA-N
XLogP7.12
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 57.12
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

2,4-dichloro-6-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3096849
2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol
CID 3096685
4-benzyl-2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-6-nitrophenol
CID 4015317
2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3098657
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
2-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 135713338
2-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
CID 3314677
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3095813
4-benzyl-2-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4021463
4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 1128777

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol (CID 2840728) is 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol?
The InChIKey is YPVBQJFXFAEXGB-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H13ClI2N2O2/c1-11-2-3-12(21-26-18-8-14(22)4-5-19(18)28-21)7-17(11)25-10-13-6-15(23)9-16(24)20(13)27/h2-10,27H,1H3/b25-10+.
What are the key properties of 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol?
2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol has a molecular weight of 614.61 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 2840728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).