methyl 2,3,4-trimethoxybenzoate

ID: ALA2252123

Cas Number: 6395-18-2

PubChem CID: 13940801

Max Phase: Preclinical

Molecular Formula: C11H14O5

Molecular Weight: 226.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(OC)c(OC)c1OC

Standard InChI:  InChI=1S/C11H14O5/c1-13-8-6-5-7(11(12)16-4)9(14-2)10(8)15-3/h5-6H,1-4H3

Standard InChI Key:  WYUKTYILRUMKBX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.5850   -7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -7.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -4.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -4.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975   -3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -6.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -8.2553    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
  4 12  1  0
 14 15  1  0
  3 14  1  0
  9 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252123

   METHYL 2,3,4-TRIMETHOXYBENZOATE

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: 226.23

Molecular Weight (Monoisotopic): 226.0841

AlogP: 1.50

#Rotatable Bonds: 4

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: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.02

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