1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

C23H17ClN2O3 — CID 1128777

About 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (PubChem CID 1128777) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
• PubChem CID: 1128777
• Molecular Formula: C23H17ClN2O3
• Molecular Weight: 404.85 g/mol
• Exact Mass: 404.09
• IUPAC Name: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
• SMILES: Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc5c(cc4Cl)OCO5)c3)oc2c1
• InChI: InChI=1S/C23H17ClN2O3/c1-13-3-6-18-20(7-13)29-23(26-18)15-5-4-14(2)19(8-15)25-11-16-9-21-22(10-17(16)24)28-12-27-21/h3-11H,12H2,1-2H3/b25-11+
• InChIKey: BXOYSUGSEULVKK-OPEKNORGSA-N
• XLogP: 6.24
• TPSA: 56.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.85
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?

The IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (CID 1128777) is 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

What is the SMILES notation for 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?

The canonical SMILES for 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc5c(cc4Cl)OCO5)c3)oc2c1.

What is the InChIKey of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?

The InChIKey is BXOYSUGSEULVKK-OPEKNORGSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-13-3-6-18-20(7-13)29-23(26-18)15-5-4-14(2)19(8-15)25-11-16-9-21-22(10-17(16)24)28-12-27-21/h3-11H,12H2,1-2H3/b25-11+.

What are the key properties of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?

1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine has a molecular weight of 404.85 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 1128777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).