methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

C25H19ClN2O3 — CID 10048360

About methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 10048360) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
• PubChem CID: 10048360
• Molecular Formula: C25H19ClN2O3
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.11
• IUPAC Name: methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(Cl)ccc31)c1ccccc1CO2
• InChI: InChI=1S/C25H19ClN2O3/c1-30-25(29)16-6-9-24-21(12-16)20(19-5-3-2-4-17(19)14-31-24)10-11-28-15-27-22-13-18(26)7-8-23(22)28/h2-10,12-13,15H,11,14H2,1H3/b20-10+
• InChIKey: ILLXVJVZRFPTOM-KEBDBYFISA-N
• XLogP: 5.50
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

The IUPAC name of methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 10048360) is methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

What is the SMILES notation for methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

The canonical SMILES for methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(Cl)ccc31)c1ccccc1CO2.

What is the InChIKey of methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

The InChIKey is ILLXVJVZRFPTOM-KEBDBYFISA-N. The full InChI is InChI=1S/C25H19ClN2O3/c1-30-25(29)16-6-9-24-21(12-16)20(19-5-3-2-4-17(19)14-31-24)10-11-28-15-27-22-13-18(26)7-8-23(22)28/h2-10,12-13,15H,11,14H2,1H3/b20-10+.

What are the key properties of methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 10048360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).