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114798-32-2 | [1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-(1E)-1-buten-1-yl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-
CAS No: 114798-32-2 Catalog No: AG000F83 MDL No:
Product Description
Catalog Number:
AG000F83
Chemical Name:
[1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-(1E)-1-buten-1-yl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-
CAS Number:
114798-32-2
Molecular Formula:
C22H21ClN2O3
Molecular Weight:
396.8667
IUPAC Name:
2-[4-[[2-but-1-enyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
InChI:
InChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h3-12,26H,2,13-14H2,1H3,(H,27,28)
InChI Key:
LQRYGEQNLPCYDT-UHFFFAOYSA-N
SMILES:
CC/C=C/c1nc(c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)CO)Cl
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.124g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
396.871g/mol
Monoisotopic Mass:
396.124g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.3
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