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

C20H11FI2N2O2 — CID 3096685

IUPAC2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C20H11FI2N2O2/c21-13-3-1-11(2-4-13)20-25-17-9-15(5-6-18(17)27-20)24-10-12-7-14(22)8-16(23)19(12)26/h1-10,26H/b24-10+
InChIKeyQHMWWJMBWRQDRN-YSURURNPSA-N
MW584.13 g/mol
LogP6.30
Rot. Bonds3

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

2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol (PubChem CID 3096685) has the molecular formula C20H11FI2N2O2 and a molecular weight of 584.13 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol
PubChem CID3096685
Molecular FormulaC20H11FI2N2O2
Molecular Weight584.13 g/mol
Exact Mass583.89
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C20H11FI2N2O2/c21-13-3-1-11(2-4-13)20-25-17-9-15(5-6-18(17)27-20)24-10-12-7-14(22)8-16(23)19(12)26/h1-10,26H/b24-10+
InChIKeyQHMWWJMBWRQDRN-YSURURNPSA-N
XLogP6.30
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 56.30
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'}

Analyze 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
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-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-diiodophenol
CID 3314677
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3098657
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
2-(4-fluorophenyl)-1,3-benzoxazol-5-ol
CID 3625866
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol (CID 3096685) is 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol?
The InChIKey is QHMWWJMBWRQDRN-YSURURNPSA-N. The full InChI is InChI=1S/C20H11FI2N2O2/c21-13-3-1-11(2-4-13)20-25-17-9-15(5-6-18(17)27-20)24-10-12-7-14(22)8-16(23)19(12)26/h1-10,26H/b24-10+.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol?
2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol has a molecular weight of 584.13 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 3096685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).