methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

C27H22N2O3 — CID 10070861

About methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 10070861) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
• PubChem CID: 10070861
• Molecular Formula: C27H22N2O3
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.16
• IUPAC Name: methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1)c1ccccc1CO2
• InChI: InChI=1S/C27H22N2O3/c1-31-27(30)20-11-12-26-24(15-20)23(22-10-6-5-9-21(22)17-32-26)13-14-29-16-25(28-18-29)19-7-3-2-4-8-19/h2-13,15-16,18H,14,17H2,1H3/b23-13+
• InChIKey: ZDJQGGRZUUTNMI-YDZHTSKRSA-N
• XLogP: 5.36
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

The IUPAC name of methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 10070861) is methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

What is the SMILES notation for methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

The canonical SMILES for methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1)c1ccccc1CO2.

What is the InChIKey of methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

The InChIKey is ZDJQGGRZUUTNMI-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-31-27(30)20-11-12-26-24(15-20)23(22-10-6-5-9-21(22)17-32-26)13-14-29-16-25(28-18-29)19-7-3-2-4-8-19/h2-13,15-16,18H,14,17H2,1H3/b23-13+.

What are the key properties of methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?

methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 10070861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).