CAS 139481-72-4|2-ethoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid|2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]...

General Information

Structure

Molecular Formula

C₄₃H₃₄N₆O₃

Molecular Mass

682.76846

Exact Mass

682.26923898

Charge

InChI

InChI=1S/C43H34N6O3/c1-2-52-42-44-38-24-14-23-37(41(50)51)39(38)48(42)29-30-25-27-31(28-26-30)35-21-12-13-22-36(35)40-45-46-47-49(40)43(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-28H,2,29H2,1H3,(H,50,51)

InChIKey

VBMKOTRJWPIKMG-UHFFFAOYSA-N

Canonic Smiles

CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)O

Isomeric Smiles

c1(n(c2c(n1)cccc2C(=O)O)Cc1ccc(cc1)c1c(cccc1)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC

Calculated Properties

JChem

Acid pKa

2.9726877

H Acceptors

H Donor

LogD (pH = 5.5)

7.4107485

LogD (pH = 7.4)

6.47244

Log P

9.693142

Molar Refractivity

225.1837

Polarizability

79.60399

Polar Surface Area

107.95

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-ethoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid

IUPAC name

2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid

Synonyms

2-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acidTrityl candesartan2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic AcidN-Trityl Candesartan

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties