4-Chloromethyl-6-tert-butyl-2H-chromene-2-one

ID: ALA3758686

Cas Number: 41295-61-8

PubChem CID: 941230

Max Phase: Preclinical

Molecular Formula: C14H15ClO2

Molecular Weight: 250.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2oc(=O)cc(CCl)c2c1

Standard InChI:  InChI=1S/C14H15ClO2/c1-14(2,3)10-4-5-12-11(7-10)9(8-15)6-13(16)17-12/h4-7H,8H2,1-3H3

Standard InChI Key:  LDRHULNLHRCWAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.8934   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -3.6028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 12 13  1  0
  4 13  1  0
  4 14  2  0
 15 16  1  0
  6 15  1  0
  9  2  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3758686

   6-tert-butyl-4-(chloromethyl)-2H-chromen-2-one

Molecule Features

Natural Product: Yes

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: 250.72

Molecular Weight (Monoisotopic): 250.0761

AlogP: 3.83

#Rotatable Bonds: 1

Polar Surface Area: 30.21

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: -0.55

References

1. Karataş MO, Uslu H, Alıcı B, Gökçe B, Gencer N, Arslan O, Arslan NB, Özdemir N..  (2016)  Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors: Synthesis, characterization and molecular docking studies.,  24  (6): [PMID:26879855] [10.1016/j.bmc.2016.02.012]

Source

Source(1):

• Scientific Literature