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2-(4-{[6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
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ChemBase ID:
166586
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Molecular Formular:
C32H28N4O2
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Molecular Mass:
500.59032
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Monoisotopic Mass:
500.22122616
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SMILES and InChIs
SMILES:
c1cccc2c1nc([nH]2)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O)CCC
Canonical SMILES:
CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C32H28N4O2/c1-3-8-29-35-30-20(2)17-23(31-33-26-11-6-7-12-27(26)34-31)18-28(30)36(29)19-21-13-15-22(16-14-21)24-9-4-5-10-25(24)32(37)38/h4-7,9-18H,3,8,19H2,1-2H3,(H,33,34)(H,37,38)
InChIKey:
VRBXIPRPTFMJQC-UHFFFAOYSA-N
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Cite this record
CBID:166586 http://www.chembase.cn/molecule-166586.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-{[6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
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IUPAC Traditional name
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2-(4-{[6-(1H-1,3-benzodiazol-2-yl)-4-methyl-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid
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Synonyms
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4'-[(4'-Methyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl][1,1'-biphenyl]-2-carboxylic Acid
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N-Desmethyl Telmisartan
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6541593
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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5.853415
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LogD (pH = 7.4)
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4.8115273
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Log P
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5.7612615
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Molar Refractivity
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159.5921 cm3
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Polarizability
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61.24801 Å3
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Polar Surface Area
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83.8 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent