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20577-73-5 | Benzenebutanoic acid, α,γ-dioxo-, methyl ester
CAS No: 20577-73-5 Catalog No: AG002ACL MDL No:MFCD00225528
Product Description
Catalog Number:
AG002ACL
Chemical Name:
Benzenebutanoic acid, α,γ-dioxo-, methyl ester
CAS Number:
20577-73-5
Molecular Formula:
C11H10O4
Molecular Weight:
206.1947
MDL Number:
MFCD00225528
IUPAC Name:
methyl 2,4-dioxo-4-phenylbutanoate
InChI:
InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI Key:
AQYAHPDSJAFBOS-UHFFFAOYSA-N
SMILES:
COC(=O)C(=O)CC(=O)c1ccccc1
NSC Number:
208703
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.058g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.197g/mol
Monoisotopic Mass:
206.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Discovery of alpha,gamma-diketo acids as potent selective and reversible inhibitors of hepatitis C virus NS5b RNA-dependent RNA polymerase. | Journal of medicinal chemistry 20040101 |
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