N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine

C24H12Cl3IN2O2 — CID 171982573

About N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine

N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine (PubChem CID 171982573) has the molecular formula C24H12Cl3IN2O2 and a molecular weight of 593.64 g/mol. Its IUPAC name is N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine.

Molecular Properties

• Compound Name: N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine
• PubChem CID: 171982573
• Molecular Formula: C24H12Cl3IN2O2
• Molecular Weight: 593.64 g/mol
• Exact Mass: 591.90
• IUPAC Name: N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine
• SMILES: Clc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5cc(I)ccc5Cl)nc4c3)o2)cc1Cl
• InChI: InChI=1S/C24H12Cl3IN2O2/c25-18-6-2-14(28)10-17(18)24-30-21-11-15(3-7-23(21)32-24)29-12-16-4-8-22(31-16)13-1-5-19(26)20(27)9-13/h1-12H/b29-12+
• InChIKey: MYUNIUWIGXVGFZ-XKJRVUDJSA-N
• XLogP: 9.07
• TPSA: 51.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine?

The IUPAC name of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine (CID 171982573) is N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine.

What is the SMILES notation for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine?

The canonical SMILES for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine is Clc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5cc(I)ccc5Cl)nc4c3)o2)cc1Cl.

What is the InChIKey of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine?

The InChIKey is MYUNIUWIGXVGFZ-XKJRVUDJSA-N. The full InChI is InChI=1S/C24H12Cl3IN2O2/c25-18-6-2-14(28)10-17(18)24-30-21-11-15(3-7-23(21)32-24)29-12-16-4-8-22(31-16)13-1-5-19(26)20(27)9-13/h1-12H/b29-12+.

What are the key properties of N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine?

N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine has a molecular weight of 593.64 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-1-[5-(3,4-dichlorophenyl)furan-2-yl]methanimine is sourced from PubChem (CID 171982573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).