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

C20H16N2O3 — CID 10359399

IUPAC(11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2
InChIInChI=1S/C20H16N2O3/c23-20(24)14-5-6-19-18(11-14)17(7-9-22-10-8-21-13-22)16-4-2-1-3-15(16)12-25-19/h1-8,10-11,13H,9,12H2,(H,23,24)/b17-7+
InChIKeyJXRWSKFOTOHQDH-REZTVBANSA-N
MW332.36 g/mol
LogP3.61
Rot. Bonds3

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

(11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10359399) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10359399
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2
InChIInChI=1S/C20H16N2O3/c23-20(24)14-5-6-19-18(11-14)17(7-9-22-10-8-21-13-22)16-4-2-1-3-15(16)12-25-19/h1-8,10-11,13H,9,12H2,(H,23,24)/b17-7+
InChIKeyJXRWSKFOTOHQDH-REZTVBANSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 10359399) is (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2.
What is the InChIKey of (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is JXRWSKFOTOHQDH-REZTVBANSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-20(24)14-5-6-19-18(11-14)17(7-9-22-10-8-21-13-22)16-4-2-1-3-15(16)12-25-19/h1-8,10-11,13H,9,12H2,(H,23,24)/b17-7+.
What are the key properties of (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10359399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).