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

C26H19N2O5- — CID 19088547

IUPAC(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
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)/p-1/b20-10+
InChIKeyKWRNZUSSQRYWDA-KEBDBYFISA-M
MW439.45 g/mol
LogP3.21
Rot. Bonds4

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

(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 19088547) has the molecular formula C26H19N2O5- and a molecular weight of 439.45 g/mol. Its IUPAC name is (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Name(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID19088547
Molecular FormulaC26H19N2O5-
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC Name(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
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)/p-1/b20-10+
InChIKeyKWRNZUSSQRYWDA-KEBDBYFISA-M
XLogP3.21
TPSA93.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate with MolForge

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Related Compounds

(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088548
methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10048360
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088622
(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088557
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
methyl (11E)-11-(2-imidazol-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 11725166
methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 15704217
methyl (11E)-11-[2-(4-phenylimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10070861
methyl (11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 11744075
(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 67757304
(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088545

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 19088547) is (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate 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-carboxylate?
The InChIKey is KWRNZUSSQRYWDA-KEBDBYFISA-M. 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)/p-1/b20-10+.
What are the key properties of (11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 19088547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).