2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid

C26H20N6O4 — CID 10096683

IUPAC2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1
InChIInChI=1S/C26H20N6O4/c1-2-35-26-27-20-8-5-7-18(25(33)34)23(20)32(26)14-15-10-11-17-19(24-28-30-31-29-24)13-16-6-3-4-9-21(16)36-22(17)12-15/h3-13H,2,14H2,1H3,(H,33,34)(H,28,29,30,31)
InChIKeyWGSANBSCNIOVJF-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.39
Rot. Bonds6

About 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid

2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 10096683) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid
PubChem CID10096683
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Name2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1
InChIInChI=1S/C26H20N6O4/c1-2-35-26-27-20-8-5-7-18(25(33)34)23(20)32(26)14-15-10-11-17-19(24-28-30-31-29-24)13-16-6-3-4-9-21(16)36-22(17)12-15/h3-13H,2,14H2,1H3,(H,33,34)(H,28,29,30,31)
InChIKeyWGSANBSCNIOVJF-UHFFFAOYSA-N
XLogP4.39
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid (CID 10096683) is 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1.
What is the InChIKey of 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is WGSANBSCNIOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4/c1-2-35-26-27-20-8-5-7-18(25(33)34)23(20)32(26)14-15-10-11-17-19(24-28-30-31-29-24)13-16-6-3-4-9-21(16)36-22(17)12-15/h3-13H,2,14H2,1H3,(H,33,34)(H,28,29,30,31).
What are the key properties of 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid?
2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 480.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 10096683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).