methyl 2,6-dimethoxybenzoate

ID: ALA2252254

Cas Number: 2065-27-2

PubChem CID: 137419

Product Number: M168448, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(OC)cccc1OC

Standard InChI:  InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3

Standard InChI Key:  XLXVNKPXOIYLLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.8535   -5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -5.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910   -5.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -5.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -6.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -5.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -4.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -7.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -4.3873    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
  7 10  1  0
 12 13  1  0
  3 12  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252254

   Methyl 2,6-dimethoxybenzoate

Molecule Features

Natural Product: Yes

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: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 1.49

#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: 1.66

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -0.10

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