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114772-55-3 | [1,1'-Biphenyl]-2-carbonitrile, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-
CAS No: 114772-55-3 Catalog No: AG000F6W MDL No:MFCD16619233
Product Description
Catalog Number:
AG000F6W
Chemical Name:
[1,1'-Biphenyl]-2-carbonitrile, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-
CAS Number:
114772-55-3
Molecular Formula:
C22H22ClN3O
Molecular Weight:
379.8826
MDL Number:
MFCD16619233
IUPAC Name:
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile
InChI:
InChI=1S/C22H22ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,27H,2-3,8,14-15H2,1H3
InChI Key:
FGCNIDUBRIVYBP-UHFFFAOYSA-N
SMILES:
CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C#N)CO)Cl
EC Number:
601-328-2
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.145g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
379.888g/mol
Monoisotopic Mass:
379.145g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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