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

C25H19N2O3- — CID 19088622

IUPAC(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C25H20N2O3/c1-16-6-8-23-22(12-16)26-15-27(23)11-10-20-19-5-3-2-4-18(19)14-30-24-9-7-17(25(28)29)13-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/p-1/b20-10+
InChIKeyVDSMOOPRIAITAZ-KEBDBYFISA-M
MW395.44 g/mol
LogP3.73
Rot. Bonds3

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

(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 19088622) has the molecular formula C25H19N2O3- and a molecular weight of 395.44 g/mol. Its IUPAC name is (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Name(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID19088622
Molecular FormulaC25H19N2O3-
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21
InChIInChI=1S/C25H20N2O3/c1-16-6-8-23-22(12-16)26-15-27(23)11-10-20-19-5-3-2-4-18(19)14-30-24-9-7-17(25(28)29)13-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/p-1/b20-10+
InChIKeyVDSMOOPRIAITAZ-KEBDBYFISA-M
XLogP3.73
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 19088622) is (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is Cc1ccc2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)[O-])cc21.
What is the InChIKey of (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is VDSMOOPRIAITAZ-KEBDBYFISA-M. The full InChI is InChI=1S/C25H20N2O3/c1-16-6-8-23-22(12-16)26-15-27(23)11-10-20-19-5-3-2-4-18(19)14-30-24-9-7-17(25(28)29)13-21(20)24/h2-10,12-13,15H,11,14H2,1H3,(H,28,29)/p-1/b20-10+.
What are the key properties of (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 19088622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).