(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

C26H20N2O5 — CID 19088548

IUPAC(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C26H20N2O5/c1-32-26(31)17-6-8-23-22(13-17)27-15-28(23)11-10-20-19-5-3-2-4-18(19)14-33-24-9-7-16(25(29)30)12-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,29,30)/b20-10+
InChIKeyKWRNZUSSQRYWDA-KEBDBYFISA-N
MW440.46 g/mol
LogP4.55
Rot. Bonds4

About (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 19088548) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID19088548
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C26H20N2O5/c1-32-26(31)17-6-8-23-22(13-17)27-15-28(23)11-10-20-19-5-3-2-4-18(19)14-33-24-9-7-16(25(29)30)12-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,29,30)/b20-10+
InChIKeyKWRNZUSSQRYWDA-KEBDBYFISA-N
XLogP4.55
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid 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

(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
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54232627
methyl (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylate
CID 10002467
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088622
(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 67757304
(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088557
(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid
CID 10024547
methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 11725166
methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10070861
11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54079904
methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 15704217

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 19088548) is (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is COC(=O)c1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is KWRNZUSSQRYWDA-KEBDBYFISA-N. The full InChI is InChI=1S/C26H20N2O5/c1-32-26(31)17-6-8-23-22(13-17)27-15-28(23)11-10-20-19-5-3-2-4-18(19)14-33-24-9-7-16(25(29)30)12-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,29,30)/b20-10+.
What are the key properties of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 19088548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).