CAS 3363-97-1 | 2,2'-(1,4-Phenylene)bis(1-phenylethane-1,2-dione) | CAS Number 3363-97-1

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3363-97-1 | 2,2'-(1,4-Phenylene)bis(1-phenylethane-1,2-dione)

CAS No: 3363-97-1 Catalog No: AG003DTE MDL No:MFCD00039561

Product Description

Catalog Number:

AG003DTE

Chemical Name:

2,2'-(1,4-Phenylene)bis(1-phenylethane-1,2-dione)

CAS Number:

3363-97-1

Molecular Formula:

C22H14O4

Molecular Weight:

342.3442

MDL Number:

MFCD00039561

IUPAC Name:

1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione

InChI:

InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H

InChI Key:

FUEGWHHUYNHBNI-UHFFFAOYSA-N

SMILES:

O=C(C(=O)c1ccccc1)c1ccc(cc1)C(=O)C(=O)c1ccccc1

NSC Number:

379518

Properties

Complexity:

495

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

342.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

342.35g/mol

Monoisotopic Mass:

342.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

68.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.4

Literature

Title	Journal
Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis.	Bioorganic & medicinal chemistry 20090101
Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1.	Journal of medicinal chemistry 20071115
Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.	Journal of medicinal chemistry 20050421