ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate

C26H22N6O3 — CID 141337414

IUPACethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OCC)n(C3C4=C(c5nn[nH]n5)C3=C(c3ccccc3)C=C4)c12
InChIInChI=1S/C26H22N6O3/c1-3-34-25(33)18-11-8-12-19-22(18)32(26(27-19)35-4-2)23-17-14-13-16(15-9-6-5-7-10-15)20(23)21(17)24-28-30-31-29-24/h5-14,23H,3-4H2,1-2H3,(H,28,29,30,31)
InChIKeyRNXQADCOMSQYSO-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.16
Rot. Bonds7

About ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate

ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate (PubChem CID 141337414) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate
PubChem CID141337414
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Nameethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OCC)n(C3C4=C(c5nn[nH]n5)C3=C(c3ccccc3)C=C4)c12
InChIInChI=1S/C26H22N6O3/c1-3-34-25(33)18-11-8-12-19-22(18)32(26(27-19)35-4-2)23-17-14-13-16(15-9-6-5-7-10-15)20(23)21(17)24-28-30-31-29-24/h5-14,23H,3-4H2,1-2H3,(H,28,29,30,31)
InChIKeyRNXQADCOMSQYSO-UHFFFAOYSA-N
XLogP4.16
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
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CID 69409519
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate
CID 22596774
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
ethyl 2-ethoxy-3-[[4-[4-ethyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 54090017
ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 54244716
2-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15225138
acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579692
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate (CID 141337414) is ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(OCC)n(C3C4=C(c5nn[nH]n5)C3=C(c3ccccc3)C=C4)c12.
What is the InChIKey of ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate?
The InChIKey is RNXQADCOMSQYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-3-34-25(33)18-11-8-12-19-22(18)32(26(27-19)35-4-2)23-17-14-13-16(15-9-6-5-7-10-15)20(23)21(17)24-28-30-31-29-24/h5-14,23H,3-4H2,1-2H3,(H,28,29,30,31).
What are the key properties of ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate?
ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 141337414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).