Methyl 3,4-dimethoxybenzalmalonate

ID: ALA2287147

Cas Number: 5854-19-3

PubChem CID: 14218015

Max Phase: Preclinical

Molecular Formula: C14H16O6

Molecular Weight: 280.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C(=Cc1ccc(OC)c(OC)c1)C(=O)OC

Standard InChI:  InChI=1S/C14H16O6/c1-17-11-6-5-9(8-12(11)18-2)7-10(13(15)19-3)14(16)20-4/h5-8H,1-4H3

Standard InChI Key:  ZGMOERDBDSTKFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   18.3276   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3265   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0345   -3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7442   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7413   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0327   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6184   -3.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6198   -1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6196   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4475   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1567   -2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1598   -3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8691   -3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4537   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110   -3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8629   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5721   -2.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8598   -1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5660   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
  7 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287147

   METHYL 3,4-DIMETHOXYBENZALMALONATE

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: 280.28

Molecular Weight (Monoisotopic): 280.0947

AlogP: 1.43

#Rotatable Bonds: 5

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: 0.14

References

1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M.  (1997)  Spore Germination Self-Inhibitors from Plant Pathogenic Fungi,  22  (4): [10.1584/jpestics.22.342]

Source

Source(1):

• Scientific Literature