ethyl 2-(1,3-dioxoisoindolin-2-yloxy)octanoate

ID: ALA2272245

PubChem CID: 76334260

Max Phase: Preclinical

Molecular Formula: C18H23NO5

Molecular Weight: 333.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC(ON1C(=O)c2ccccc2C1=O)C(=O)OCC

Standard InChI:  InChI=1S/C18H23NO5/c1-3-5-6-7-12-15(18(22)23-4-2)24-19-16(20)13-10-8-9-11-14(13)17(19)21/h8-11,15H,3-7,12H2,1-2H3

Standard InChI Key:  NZIAJLDXQRQDCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.4788   -6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777   -6.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1857   -7.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -5.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926   -6.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -6.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758   -7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609   -6.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754   -5.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276   -5.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -8.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8711   -6.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5763   -6.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917   -6.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2915   -5.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9867   -7.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6919   -7.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -7.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2765   -7.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2715   -8.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9767   -9.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9717   -9.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6768  -10.2678    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
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272245

   Ethyl 2-(1,3-dioxoisoindol-2-yl)oxyoctanoate

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: 333.38

Molecular Weight (Monoisotopic): 333.1576

AlogP: 3.12

#Rotatable Bonds: 9

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: 3.92

CX LogD: 3.92

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: 0.09

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