isopropyl 2,4-dimethoxybenzoate

ID: ALA2252129

PubChem CID: 60642683

Max Phase: Preclinical

Molecular Formula: C12H16O4

Molecular Weight: 224.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)OC(C)C)c(OC)c1

Standard InChI:  InChI=1S/C12H16O4/c1-8(2)16-12(13)10-6-5-9(14-3)7-11(10)15-4/h5-8H,1-4H3

Standard InChI Key:  NOBPMUFZCQLKNR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.7441   -6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691   -6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -5.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -7.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -6.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691   -5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -4.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -7.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
  5 10  1  0
 12 13  1  0
  3 12  1  0
 14 15  1  0
 14 16  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252129

   ISOPROPYL 2,4-DIMETHOXYBENZOATE

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: 224.26

Molecular Weight (Monoisotopic): 224.1049

AlogP: 2.27

#Rotatable Bonds: 4

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: 2.43

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.55

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

Source

Source(1):

• Scientific Literature