methyl 2,5-dimethoxybenzoate

ID: ALA2252253

Cas Number: 2150-40-5

PubChem CID: 2759840

Product Number: M700380, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(OC)ccc1OC

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

Standard InChI Key:  AKAPOSLZQKGWGT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9934   -6.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -6.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559   -5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -6.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559   -6.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -6.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -5.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -6.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684   -7.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934   -7.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -4.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -7.4856    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
  6 10  1  0
 12 13  1  0
  3 12  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252253

   METHYL 2，5-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: 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: -0.42

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