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

C28H19FN4O7 — CID 4183153

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

1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 4183153) has the molecular formula C28H19FN4O7 and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

• Compound Name: 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
• PubChem CID: 4183153
• Molecular Formula: C28H19FN4O7
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.12
• IUPAC Name: 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
• SMILES: CCOc1cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H19FN4O7/c1-2-38-27-12-17(6-9-26(27)39-25-11-8-21(32(34)35)15-23(25)33(36)37)16-30-20-7-10-24-22(14-20)31-28(40-24)18-4-3-5-19(29)13-18/h3-16H,2H2,1H3/b30-16+
• InChIKey: UFUUMBQYGSPVAL-OKCVXOCRSA-N
• XLogP: 7.39
• TPSA: 143.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The IUPAC name of 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine (CID 4183153) is 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine.

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

The canonical SMILES for 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine is CCOc1cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is UFUUMBQYGSPVAL-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H19FN4O7/c1-2-38-27-12-17(6-9-26(27)39-25-11-8-21(32(34)35)15-23(25)33(36)37)16-30-20-7-10-24-22(14-20)31-28(40-24)18-4-3-5-19(29)13-18/h3-16H,2H2,1H3/b30-16+.

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

1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 542.48 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 4183153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).