Ethyl 2-(2-methylbenzo[d][1,3]dioxol-2-yl)acetate

ID: ALA4521787

Cas Number: 50835-95-5

PubChem CID: 231059

Max Phase: Preclinical

Molecular Formula: C12H14O4

Molecular Weight: 222.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC1(C)Oc2ccccc2O1

Standard InChI:  InChI=1S/C12H14O4/c1-3-14-11(13)8-12(2)15-9-6-4-5-7-10(9)16-12/h4-7H,3,8H2,1-2H3

Standard InChI Key:  ANOXFMUKNSMTSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   17.7427   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4523   -2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4495   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7409   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0346   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0359   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2597   -1.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7787   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577   -3.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0685   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6531   -2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3690   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9482   -2.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1965   -1.9027    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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
  8 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521787

   Ethyl 2-methyl-1,3-benzodioxole-2-ethanoate

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: 222.24

Molecular Weight (Monoisotopic): 222.0892

AlogP: 2.13

#Rotatable Bonds: 3

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.04

References

1. Mey ASJS, Juárez-Jiménez J, Hennessy A, Michel J..  (2016)  Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge.,  24  (20): [PMID:27485604] [10.1016/j.bmc.2016.07.044]

Source

Source(1):

• Scientific Literature