2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid

C43H34N6O3 — CID 69100268

IUPAC2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCCOc1cc(Cc2nc3c(C(=O)O)cccc3[nH]2)ccc1-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H34N6O3/c1-2-52-38-27-29(28-39-44-37-24-14-23-36(42(50)51)40(37)45-39)25-26-34(38)33-21-12-13-22-35(33)41-46-47-48-49(41)43(30-15-6-3-7-16-30,31-17-8-4-9-18-31)32-19-10-5-11-20-32/h3-27H,2,28H2,1H3,(H,44,45)(H,50,51)
InChIKeyXWWZTMNGGLBXLX-UHFFFAOYSA-N
MW682.78 g/mol
LogP8.41
Rot. Bonds11

About 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid

2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 69100268) has the molecular formula C43H34N6O3 and a molecular weight of 682.78 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID69100268
Molecular FormulaC43H34N6O3
Molecular Weight682.78 g/mol
Exact Mass682.27
IUPAC Name2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCCOc1cc(Cc2nc3c(C(=O)O)cccc3[nH]2)ccc1-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H34N6O3/c1-2-52-38-27-29(28-39-44-37-24-14-23-36(42(50)51)40(37)45-39)25-26-34(38)33-21-12-13-22-35(33)41-46-47-48-49(41)43(30-15-6-3-7-16-30,31-17-8-4-9-18-31)32-19-10-5-11-20-32/h3-27H,2,28H2,1H3,(H,44,45)(H,50,51)
InChIKeyXWWZTMNGGLBXLX-UHFFFAOYSA-N
XLogP8.41
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid (CID 69100268) is 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid is CCOc1cc(Cc2nc3c(C(=O)O)cccc3[nH]2)ccc1-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is XWWZTMNGGLBXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N6O3/c1-2-52-38-27-29(28-39-44-37-24-14-23-36(42(50)51)40(37)45-39)25-26-34(38)33-21-12-13-22-35(33)41-46-47-48-49(41)43(30-15-6-3-7-16-30,31-17-8-4-9-18-31)32-19-10-5-11-20-32/h3-27H,2,28H2,1H3,(H,44,45)(H,50,51).
What are the key properties of 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 682.78 g/mol, XLogP of 8.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 69100268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).