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

C24H17N2O3- — CID 19088557

IUPAC(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2
InChIInChI=1S/C24H18N2O3/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28)/p-1/b19-11+
InChIKeyQKISTZHQZRAQFD-YBFXNURJSA-M
MW381.41 g/mol
LogP3.42
Rot. Bonds3

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

(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 19088557) has the molecular formula C24H17N2O3- and a molecular weight of 381.41 g/mol. Its IUPAC name is (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Name(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID19088557
Molecular FormulaC24H17N2O3-
Molecular Weight381.41 g/mol
Exact Mass381.12
IUPAC Name(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2
InChIInChI=1S/C24H18N2O3/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28)/p-1/b19-11+
InChIKeyQKISTZHQZRAQFD-YBFXNURJSA-M
XLogP3.42
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54232627
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088622
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088547
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088548
(11E)-11-[2-(2-methylsulfanylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088545
methyl (11E)-11-[2-(5-chlorobenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 10048360
(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 67757304
(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 15704233
2-[(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 15025419
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
CID 57064947
(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid
CID 10024547
11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54079904

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 19088557) is (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is O=C([O-])c1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2.
What is the InChIKey of (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is QKISTZHQZRAQFD-YBFXNURJSA-M. The full InChI is InChI=1S/C24H18N2O3/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28)/p-1/b19-11+.
What are the key properties of (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 19088557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).