2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C25H22N6O3 — CID 15654749

IUPAC2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H22N6O3/c1-2-34-15-22-26-21-9-5-8-20(25(32)33)23(21)31(22)14-16-10-12-17(13-11-16)18-6-3-4-7-19(18)24-27-29-30-28-24/h3-13H,2,14-15H2,1H3,(H,32,33)(H,27,28,29,30)
InChIKeyMTJBIGUGKLTAJV-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.17
Rot. Bonds8

About 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 15654749) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID15654749
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCOCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H22N6O3/c1-2-34-15-22-26-21-9-5-8-20(25(32)33)23(21)31(22)14-16-10-12-17(13-11-16)18-6-3-4-7-19(18)24-27-29-30-28-24/h3-13H,2,14-15H2,1H3,(H,32,33)(H,27,28,29,30)
InChIKeyMTJBIGUGKLTAJV-UHFFFAOYSA-N
XLogP4.17
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 15654749) is 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCOCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is MTJBIGUGKLTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-2-34-15-22-26-21-9-5-8-20(25(32)33)23(21)31(22)14-16-10-12-17(13-11-16)18-6-3-4-7-19(18)24-27-29-30-28-24/h3-13H,2,14-15H2,1H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 15654749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).