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934495-65-5 molecular structure
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1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-oxo-3-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylate

ChemBase ID: 166242
Molecular Formular: C50H44N6O6
Molecular Mass: 824.92096
Monoisotopic Mass: 824.33223316
SMILES and InChIs

SMILES:
c1ccc(c2c1[nH]c(=O)n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(OC(=O)OC1CCCCC1)C
Canonical SMILES:
CC(OC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(=O)[nH]2)OC(=O)OC1CCCCC1
InChI:
InChI=1S/C50H44N6O6/c1-34(61-49(59)62-40-23-12-5-13-24-40)60-47(57)43-27-16-28-44-45(43)55(48(58)51-44)33-35-29-31-36(32-30-35)41-25-14-15-26-42(41)46-52-53-54-56(46)50(37-17-6-2-7-18-37,38-19-8-3-9-20-38)39-21-10-4-11-22-39/h2-4,6-11,14-22,25-32,34,40H,5,12-13,23-24,33H2,1H3,(H,51,58)
InChIKey:
BTLRWUTVQRHDMQ-UHFFFAOYSA-N

Cite this record

CBID:166242 http://www.chembase.cn/molecule-166242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-oxo-3-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylate
IUPAC Traditional name
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-oxo-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-4-carboxylate
Synonyms
2,3-Dihydro-2-oxo-3-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester
O-Desethyl N-Trityl Candesartan Cilexetil
CAS Number
934495-65-5
PubChem SID
162260375
PubChem CID
46783640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289750 external link Add to cart
PubChem 46783640 external link
Data Source Data ID Price
TRC
D289750 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.720862  H Acceptors
H Donor LogD (pH = 5.5) 11.635994 
LogD (pH = 7.4) 11.635992  Log P 11.635994 
Molar Refractivity 260.2466 cm3 Polarizability 91.89278 Å3
Polar Surface Area 137.77 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D289750 external link
Used for the preparation of Candesartan cilexetil.

REFERENCES

REFERENCES

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  • • Lu, R., et al.: Tetrahedr. Lett., 41, 2817 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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