methyl 3-methoxybenzoate

ID: ALA2252126

Cas Number: 5368-81-0

PubChem CID: 79332

Product Number: M158131, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O3

Molecular Weight: 166.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(OC)c1

Standard InChI:  InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3

Standard InChI Key:  DUKYPQBGYRJVAN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.6798   -5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -5.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -5.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -6.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -5.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -5.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -4.4045    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
  4 10  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252126

   Methyl m-Anisate

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: 166.18

Molecular Weight (Monoisotopic): 166.0630

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.62

Np Likeness Score: -0.70

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