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13832-10-5 | 2,3-Butanedione, 1,4-diphenyl-
CAS No: 13832-10-5 Catalog No: AG0018JH MDL No:
Product Description
Catalog Number:
AG0018JH
Chemical Name:
2,3-Butanedione, 1,4-diphenyl-
CAS Number:
13832-10-5
Molecular Formula:
C16H14O2
Molecular Weight:
238.2812
IUPAC Name:
1,4-diphenylbutane-2,3-dione
InChI:
InChI=1S/C16H14O2/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI Key:
XKBQRCUXXCGCMC-UHFFFAOYSA-N
SMILES:
O=C(C(=O)Cc1ccccc1)Cc1ccccc1
NSC Number:
23513
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.099g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.286g/mol
Monoisotopic Mass:
238.099g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Requirements for mammalian carboxylesterase inhibition by substituted ethane-1,2-diones. | Bioorganic & medicinal chemistry 20110801 |
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