4,6-Diacetyl-1,3-di(2-nitrophenylcarbonyloxy)benzene

ID: ALA2282417

PubChem CID: 76323582

Max Phase: Preclinical

Molecular Formula: C24H16N2O10

Molecular Weight: 492.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1cc(C(C)=O)c(OC(=O)c2ccccc2[N+](=O)[O-])cc1OC(=O)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C24H16N2O10/c1-13(27)17-11-18(14(2)28)22(36-24(30)16-8-4-6-10-20(16)26(33)34)12-21(17)35-23(29)15-7-3-5-9-19(15)25(31)32/h3-12H,1-2H3

Standard InChI Key:  HGVJJJNQJAKJNI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.2520   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0132   -3.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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  2 25  1  0
 25 26  1  0
 25 27  2  0
  4 28  1  0
 28 29  2  0
 28 30  1  0
 31 32  2  0
 31 33  1  0
 24 31  1  0
 34 35  2  0
 34 36  1  0
 15 34  1  0
M  CHG  4  31   1  33  -1  34   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2282417

   4,6-Diacetyl-1,3-di(2-nitrophenyl carbonyloxy)benzene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.40

Molecular Weight (Monoisotopic): 492.0805

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 173.02

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: -0.49

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature