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

C26H14Cl2N4O6 — CID 3568721

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

N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine (PubChem CID 3568721) has the molecular formula C26H14Cl2N4O6 and a molecular weight of 549.33 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
• PubChem CID: 3568721
• Molecular Formula: C26H14Cl2N4O6
• Molecular Weight: 549.33 g/mol
• Exact Mass: 548.03
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine
• SMILES: O=[N+]([O-])c1ccc(Oc2cccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H14Cl2N4O6/c27-20-7-4-16(11-21(20)28)26-30-22-12-17(5-8-24(22)38-26)29-14-15-2-1-3-19(10-15)37-25-9-6-18(31(33)34)13-23(25)32(35)36/h1-14H/b29-14+
• InChIKey: BZHSNDWPTFCBJJ-IPPBACCNSA-N
• XLogP: 8.16
• 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	549.33
LogP ≤ 5	8.16
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-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine (CID 3568721) is N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine.

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

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine is O=[N+]([O-])c1ccc(Oc2cccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)c2)c([N+](=O)[O-])c1.

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

The InChIKey is BZHSNDWPTFCBJJ-IPPBACCNSA-N. The full InChI is InChI=1S/C26H14Cl2N4O6/c27-20-7-4-16(11-21(20)28)26-30-22-12-17(5-8-24(22)38-26)29-14-15-2-1-3-19(10-15)37-25-9-6-18(31(33)34)13-23(25)32(35)36/h1-14H/b29-14+.

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

N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine has a molecular weight of 549.33 g/mol, XLogP of 8.16, 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-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-[3-(2,4-dinitrophenoxy)phenyl]methanimine is sourced from PubChem (CID 3568721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).