1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

C21H15IN2O — CID 4099153

IUPAC1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2oc(-c3cccc(/N=C/c4ccc(I)cc4)c3)nc2c1
InChIInChI=1S/C21H15IN2O/c1-14-5-10-20-19(11-14)24-21(25-20)16-3-2-4-18(12-16)23-13-15-6-8-17(22)9-7-15/h2-13H,1H3/b23-13+
InChIKeyBOQHSGCDXSGPDT-YDZHTSKRSA-N
MW438.27 g/mol
LogP6.16
Rot. Bonds3

About 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (PubChem CID 4099153) has the molecular formula C21H15IN2O and a molecular weight of 438.27 g/mol. Its IUPAC name is 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
PubChem CID4099153
Molecular FormulaC21H15IN2O
Molecular Weight438.27 g/mol
Exact Mass438.02
IUPAC Name1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2oc(-c3cccc(/N=C/c4ccc(I)cc4)c3)nc2c1
InChIInChI=1S/C21H15IN2O/c1-14-5-10-20-19(11-14)24-21(25-20)16-3-2-4-18(12-16)23-13-15-6-8-17(22)9-7-15/h2-13H,1H3/b23-13+
InChIKeyBOQHSGCDXSGPDT-YDZHTSKRSA-N
XLogP6.16
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-1-(4-nitrophenyl)methanimine
CID 1040043
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
4-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222993
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917
1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 171979627
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)methanimine
CID 1227593
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
5-methyl-2-[3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849470

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (CID 4099153) is 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is Cc1ccc2oc(-c3cccc(/N=C/c4ccc(I)cc4)c3)nc2c1.
What is the InChIKey of 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The InChIKey is BOQHSGCDXSGPDT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15IN2O/c1-14-5-10-20-19(11-14)24-21(25-20)16-3-2-4-18(12-16)23-13-15-6-8-17(22)9-7-15/h2-13H,1H3/b23-13+.
What are the key properties of 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine has a molecular weight of 438.27 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 4099153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).