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1020719-43-0 | Benzenebutanamide, 4-fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-β-(phenyl-2,3,4,5,6-d5)-N-[2-(phenylmethoxy)phenyl]-
CAS No: 1020719-43-0 Catalog No: AG0006JI MDL No:
Product Description
Catalog Number:
AG0006JI
Chemical Name:
Benzenebutanamide, 4-fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-β-(phenyl-2,3,4,5,6-d5)-N-[2-(phenylmethoxy)phenyl]-
CAS Number:
1020719-43-0
Molecular Formula:
C33H25D5FNO4
Molecular Weight:
528.6248
IUPAC Name:
2-[2-(4-fluorophenyl)-2-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-methyl-3-oxo-N-(2-phenylmethoxyphenyl)pentanamide
InChI:
InChI=1S/C33H30FNO4/c1-22(2)31(36)30(29(24-13-7-4-8-14-24)32(37)25-17-19-26(34)20-18-25)33(38)35-27-15-9-10-16-28(27)39-21-23-11-5-3-6-12-23/h3-20,22,29-30H,21H2,1-2H3,(H,35,38)/i4D,7D,8D,13D,14D
InChI Key:
AAWVPWXNZXRMJI-KVKRPVSRSA-N
SMILES:
O=C(C(C(c1c([2H])c([2H])c(c(c1[2H])[2H])[2H])C(=O)c1ccc(cc1)F)C(=O)C(C)C)Nc1ccccc1OCc1ccccc1
Properties
Complexity:
796
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.247g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
5
Molecular Weight:
528.635g/mol
Monoisotopic Mass:
528.247g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
72.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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