ethyl 4-(benzo[d][1,3]dioxol-5-yloxy)butanoate

ID: ALA4876644

PubChem CID: 21812858

Max Phase: Preclinical

Molecular Formula: C13H16O5

Molecular Weight: 252.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCOc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C13H16O5/c1-2-15-13(14)4-3-7-16-10-5-6-11-12(8-10)18-9-17-11/h5-6,8H,2-4,7,9H2,1H3

Standard InChI Key:  COOYHOUSDXJYLH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3969  -12.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066  -11.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038  -11.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951  -10.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856  -11.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080  -10.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307  -11.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134  -12.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099  -10.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192  -11.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253  -10.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346  -10.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407  -10.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500  -10.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6377   -9.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0561  -10.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7654  -10.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 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
M  END

Alternative Forms

1. Parent:

   

   ALA4876644

   Ethyl 4-(1,3-benzodioxol-5-yloxy)butanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.27

Molecular Weight (Monoisotopic): 252.0998

AlogP: 2.14

#Rotatable Bonds: 6

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.57

Np Likeness Score: -0.32

References

1. Xie YD, Xu YH, Liu JP, Wang B, Shi YH, Wang W, Wang XP, Sun M, Xu XY, Bian XL..  (2021)  1,3-Benzodioxole-based fibrate derivatives as potential hypolipidemic and hepatoprotective agents.,  43  [PMID:33684440] [10.1016/j.bmcl.2021.127898]

Source

Source(1):

• Scientific Literature