methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate

C21H18N2O3 — CID 11725166

IUPACmethyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2
InChIInChI=1S/C21H18N2O3/c1-25-21(24)15-6-7-20-19(12-15)18(8-10-23-11-9-22-14-23)17-5-3-2-4-16(17)13-26-20/h2-9,11-12,14H,10,13H2,1H3/b18-8+
InChIKeyXAUQHOWNTBCFCI-QGMBQPNBSA-N
MW346.39 g/mol
LogP3.69
Rot. Bonds3

About methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate

methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 11725166) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID11725166
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namemethyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2
InChIInChI=1S/C21H18N2O3/c1-25-21(24)15-6-7-20-19(12-15)18(8-10-23-11-9-22-14-23)17-5-3-2-4-16(17)13-26-20/h2-9,11-12,14H,10,13H2,1H3/b18-8+
InChIKeyXAUQHOWNTBCFCI-QGMBQPNBSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_imidazole_A(1)', 'substructure': 'N/A'}

Analyze methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10070861
methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 15704217
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088548
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088547
methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10048360
methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 11744075
methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate
CID 10002467
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54232627
(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088557
methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 15093117
(11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088602
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088622

Frequently Asked Questions

What is the IUPAC name of methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 11725166) is methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2.
What is the InChIKey of methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is XAUQHOWNTBCFCI-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-21(24)15-6-7-20-19(12-15)18(8-10-23-11-9-22-14-23)17-5-3-2-4-16(17)13-26-20/h2-9,11-12,14H,10,13H2,1H3/b18-8+.
What are the key properties of methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?
methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.69, 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-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 11725166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).