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

C28H20N4O6 — CID 3442925

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

N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine (PubChem CID 3442925) has the molecular formula C28H20N4O6 and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
• PubChem CID: 3442925
• Molecular Formula: C28H20N4O6
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.14
• IUPAC Name: N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
• SMILES: Cc1ccc(-c2nc3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3o2)cc1C
• InChI: InChI=1S/C28H20N4O6/c1-17-6-7-20(12-18(17)2)28-30-24-14-21(8-10-26(24)38-28)29-16-19-4-3-5-23(13-19)37-27-11-9-22(31(33)34)15-25(27)32(35)36/h3-16H,1-2H3/b29-16+
• InChIKey: MVPAXRIXQGUCSR-MUFRIFMGSA-N
• XLogP: 7.47
• TPSA: 133.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine?

The IUPAC name of N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine (CID 3442925) is N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine.

What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine?

The canonical SMILES for N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine is Cc1ccc(-c2nc3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3o2)cc1C.

What is the InChIKey of N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine?

The InChIKey is MVPAXRIXQGUCSR-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H20N4O6/c1-17-6-7-20(12-18(17)2)28-30-24-14-21(8-10-26(24)38-28)29-16-19-4-3-5-23(13-19)37-27-11-9-22(31(33)34)15-25(27)32(35)36/h3-16H,1-2H3/b29-16+.

What are the key properties of N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine?

N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine has a molecular weight of 508.49 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine is sourced from PubChem (CID 3442925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).