(4-(benzyloxy)phenyl)(phenyl)methanone

ID: ALA2086867

Cas Number: 54589-41-2

PubChem CID: 458193

Product Number: B151964, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H16O2

Molecular Weight: 288.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C20H16O2/c21-20(17-9-5-2-6-10-17)18-11-13-19(14-12-18)22-15-16-7-3-1-4-8-16/h1-14H,15H2

Standard InChI Key:  NMPNTBQOLRXPGK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.9361   -7.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -7.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -8.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662   -7.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -7.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -6.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -6.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -7.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731   -5.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7920   -7.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072   -8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211   -7.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153   -7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376   -8.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6500   -7.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3666   -8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681   -9.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838   -9.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -9.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -8.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0740   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  8  1  0
  5  7  1  0
 12 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  8 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086867

   4-Benzyloxybenzophenone

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: 288.35

Molecular Weight (Monoisotopic): 288.1150

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.52

References

1. Singh M, Schott JT, Leon MA, Granata RT, Dhah HK, Welles JA, Boyce MA, Oseni-Olalemi HS, Mordaunt CE, Vargas AJ, Patel NV, Maitra S..  (2012)  Design, synthesis and identification of a new class of triarylmethyl amine compounds as inhibitors of apolipoprotein E production.,  22  (19): [PMID:22959206] [10.1016/j.bmcl.2012.08.009]

Source

Source(1):

• Scientific Literature