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

C30H24N4O6 — CID 4052344

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

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine (PubChem CID 4052344) has the molecular formula C30H24N4O6 and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine.

Molecular Properties

• Compound Name: N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
• PubChem CID: 4052344
• Molecular Formula: C30H24N4O6
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
• SMILES: CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3o2)cc1
• InChI: InChI=1S/C30H24N4O6/c1-30(2,3)21-9-7-20(8-10-21)29-32-25-16-22(11-13-27(25)40-29)31-18-19-5-4-6-24(15-19)39-28-14-12-23(33(35)36)17-26(28)34(37)38/h4-18H,1-3H3/b31-18+
• InChIKey: JOFLCGJATJSGFA-FDAWAROLSA-N
• XLogP: 8.15
• TPSA: 133.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	8.15
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-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine?

The IUPAC name of N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine (CID 4052344) is N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine.

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

The canonical SMILES for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine is CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3o2)cc1.

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

The InChIKey is JOFLCGJATJSGFA-FDAWAROLSA-N. The full InChI is InChI=1S/C30H24N4O6/c1-30(2,3)21-9-7-20(8-10-21)29-32-25-16-22(11-13-27(25)40-29)31-18-19-5-4-6-24(15-19)39-28-14-12-23(33(35)36)17-26(28)34(37)38/h4-18H,1-3H3/b31-18+.

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

N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine has a molecular weight of 536.54 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine is sourced from PubChem (CID 4052344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).