butyl 2-(1,3-dioxoisoindolin-2-yloxy)propanoate

ID: ALA2272240

PubChem CID: 13577113

Max Phase: Preclinical

Molecular Formula: C15H17NO5

Molecular Weight: 291.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C15H17NO5/c1-3-4-9-20-15(19)10(2)21-16-13(17)11-7-5-6-8-12(11)14(16)18/h5-8,10H,3-4,9H2,1-2H3

Standard InChI Key:  XDKIPZSDYIMGOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.0304  -19.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292  -20.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373  -21.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355  -19.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441  -19.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444  -20.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273  -20.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -20.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269  -19.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792  -18.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801  -21.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227  -19.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279  -20.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381  -19.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440  -20.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431  -19.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436  -19.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229  -21.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591  -20.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750  -21.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905  -21.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 13 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272240

   Butyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate

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: 291.30

Molecular Weight (Monoisotopic): 291.1107

AlogP: 1.95

#Rotatable Bonds: 6

Polar Surface Area: 72.91

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: -0.24

References

1. Takekida Y, Okazaki M, Shuto Y..  (1999)  Effect of Optically Active Ethyl 2-Phthalimidooxypropionate on the Growth of Cress, Lepidium sativum.,  63  (10): [PMID:26300175] [10.1271/bbb.63.1831]

Source

Source(1):

• Scientific Literature