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

C24H17N2NaO3 — CID 23705162

IUPACsodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1CO2.[Na+]
InChIInChI=1S/C24H18N2O3.Na/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);/q;+1/p-1/b19-11-;
InChIKeyKQYYLONISKVYFH-XHFAFUTOSA-M
MW404.40 g/mol
LogP0.43
Rot. Bonds3

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

sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 23705162) has the molecular formula C24H17N2NaO3 and a molecular weight of 404.40 g/mol. Its IUPAC name is sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namesodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID23705162
Molecular FormulaC24H17N2NaO3
Molecular Weight404.40 g/mol
Exact Mass404.11
IUPAC Namesodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1CO2.[Na+]
InChIInChI=1S/C24H18N2O3.Na/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);/q;+1/p-1/b19-11-;
InChIKeyKQYYLONISKVYFH-XHFAFUTOSA-M
XLogP0.43
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 23705162) is sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is O=C([O-])c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1CO2.[Na+].
What is the InChIKey of sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is KQYYLONISKVYFH-XHFAFUTOSA-M. The full InChI is InChI=1S/C24H18N2O3.Na/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);/q;+1/p-1/b19-11-;.
What are the key properties of sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (11Z)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 23705162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).