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518347-04-1 | Benzoic acid, 4-iodo-, (1R)-1-(1H-imidazol-1-ylmethyl)-2-phenoxyethyl ester
CAS No: 518347-04-1 Catalog No: AG01F4FE MDL No:
Product Description
Catalog Number:
AG01F4FE
Chemical Name:
Benzoic acid, 4-iodo-, (1R)-1-(1H-imidazol-1-ylmethyl)-2-phenoxyethyl ester
CAS Number:
518347-04-1
Molecular Formula:
C19H17IN2O3
Molecular Weight:
448.2543
IUPAC Name:
[(2R)-1-imidazol-1-yl-3-phenoxypropan-2-yl] 4-iodobenzoate
InChI:
InChI=1S/C19H17IN2O3/c20-16-8-6-15(7-9-16)19(23)25-18(12-22-11-10-21-14-22)13-24-17-4-2-1-3-5-17/h1-11,14,18H,12-13H2/t18-/m1/s1
InChI Key:
MDOHXSOIUBWTNI-GOSISDBHSA-N
SMILES:
Ic1ccc(cc1)C(=O)O[C@H](Cn1cncc1)COc1ccccc1
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
448.028g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
448.26g/mol
Monoisotopic Mass:
448.028g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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