1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine

C28H16Cl2N2O — CID 171978521

About 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine

1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 171978521) has the molecular formula C28H16Cl2N2O and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

• Compound Name: 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
• PubChem CID: 171978521
• Molecular Formula: C28H16Cl2N2O
• Molecular Weight: 467.36 g/mol
• Exact Mass: 466.06
• IUPAC Name: 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
• SMILES: Clc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c(Cl)c1
• InChI: InChI=1S/C28H16Cl2N2O/c29-19-9-11-23(25(30)14-19)28-32-26-15-20(10-12-27(26)33-28)31-16-24-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)24/h1-16H/b31-16+
• InChIKey: GDFXMHZMHQNBOZ-WCMJOSRZSA-N
• XLogP: 8.86
• TPSA: 38.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.36
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The IUPAC name of 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine (CID 171978521) is 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine.

What is the SMILES notation for 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The canonical SMILES for 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine is Clc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc45)ccc3o2)c(Cl)c1.

What is the InChIKey of 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The InChIKey is GDFXMHZMHQNBOZ-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H16Cl2N2O/c29-19-9-11-23(25(30)14-19)28-32-26-15-20(10-12-27(26)33-28)31-16-24-21-7-3-1-5-17(21)13-18-6-2-4-8-22(18)24/h1-16H/b31-16+.

What are the key properties of 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 467.36 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-anthracen-9-yl-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 171978521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).