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

C26H22N2O5 — CID 11744062

IUPAC(11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1OC
InChIInChI=1S/C26H22N2O5/c1-31-24-12-21-22(13-25(24)32-2)28(15-27-21)10-9-19-18-6-4-3-5-17(18)14-33-23-8-7-16(26(29)30)11-20(19)23/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b19-9+
InChIKeyAQHXDXCTRAORGC-DJKKODMXSA-N
MW442.47 g/mol
LogP4.78
Rot. Bonds5

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

(11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 11744062) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID11744062
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name(11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILESCOc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1OC
InChIInChI=1S/C26H22N2O5/c1-31-24-12-21-22(13-25(24)32-2)28(15-27-21)10-9-19-18-6-4-3-5-17(18)14-33-23-8-7-16(26(29)30)11-20(19)23/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b19-9+
InChIKeyAQHXDXCTRAORGC-DJKKODMXSA-N
XLogP4.78
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid (CID 11744062) is (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is COc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1OC.
What is the InChIKey of (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is AQHXDXCTRAORGC-DJKKODMXSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-31-24-12-21-22(13-25(24)32-2)28(15-27-21)10-9-19-18-6-4-3-5-17(18)14-33-23-8-7-16(26(29)30)11-20(19)23/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b19-9+.
What are the key properties of (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid?
(11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[2-(5,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 11744062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).