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1246818-56-3 molecular structure
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1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate

ChemBase ID: 179305
Molecular Formular: C51H46N6O6
Molecular Mass: 838.94754
Monoisotopic Mass: 838.34788322
SMILES and InChIs

SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC)C(=O)OC(OC(=O)OC1CCCCC1)C
Canonical SMILES:
COc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
InChI:
InChI=1S/C51H46N6O6/c1-35(62-50(59)63-41-24-13-6-14-25-41)61-48(58)44-28-17-29-45-46(44)56(49(52-45)60-2)34-36-30-32-37(33-31-36)42-26-15-16-27-43(42)47-53-54-55-57(47)51(38-18-7-3-8-19-38,39-20-9-4-10-21-39)40-22-11-5-12-23-40/h3-5,7-12,15-23,26-33,35,41H,6,13-14,24-25,34H2,1-2H3
InChIKey:
UUYPXHSBAQWYJD-UHFFFAOYSA-N

Cite this record

CBID:179305 http://www.chembase.cn/molecule-179305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate
IUPAC Traditional name
1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
Synonyms
2-Methoxy-1-[[2'-(N-trityl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester
N-Trityl Candesartan Cilexetil Methoxy Analogue
CAS Number
1246818-56-3
PubChem SID
164235215
PubChem CID
71752860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T887190 external link Add to cart
PubChem 71752860 external link
Data Source Data ID Price
TRC
T887190 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.455271  LogD (pH = 7.4) 12.455343 
Log P 12.455344  Molar Refractivity 262.9376 cm3
Polarizability 95.25907 Å3 Polar Surface Area 132.48 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T887190 external link
Precursor to Candesartan Cilexetil Methoxy Analogues

REFERENCES

REFERENCES

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PATENTS

PATENTS

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