methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate

C27H24N2O3 — CID 10002467

About methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate

methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate (PubChem CID 10002467) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate.

Molecular Properties

• Compound Name: methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate
• PubChem CID: 10002467
• Molecular Formula: C27H24N2O3
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18
• IUPAC Name: methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)/C(=C\Cn1cnc3cc(C)c(C)cc31)c1ccccc1OC2
• InChI: InChI=1S/C27H24N2O3/c1-17-12-24-25(13-18(17)2)29(16-28-24)11-10-21-22-6-4-5-7-26(22)32-15-20-9-8-19(14-23(20)21)27(30)31-3/h4-10,12-14,16H,11,15H2,1-3H3/b21-10-
• InChIKey: FLHJDMBVGVPLPL-FBHDLOMBSA-N
• XLogP: 5.46
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate?

The IUPAC name of methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate (CID 10002467) is methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate.

What is the SMILES notation for methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate?

The canonical SMILES for methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate is COC(=O)c1ccc2c(c1)/C(=C\Cn1cnc3cc(C)c(C)cc31)c1ccccc1OC2.

What is the InChIKey of methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate?

The InChIKey is FLHJDMBVGVPLPL-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-17-12-24-25(13-18(17)2)29(16-28-24)11-10-21-22-6-4-5-7-26(22)32-15-20-9-8-19(14-23(20)21)27(30)31-3/h4-10,12-14,16H,11,15H2,1-3H3/b21-10-.

What are the key properties of methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate?

methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 5.46, 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-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate is sourced from PubChem (CID 10002467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).