methyl 3-(2,4-dichlorophenyl)acrylate

ID: ALA2285946

Cas Number: 82475-76-1

PubChem CID: 5314285

Max Phase: Preclinical

Molecular Formula: C10H8Cl2O2

Molecular Weight: 231.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C10H8Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+

Standard InChI Key:  RVBQSTISRBKZTG-HWKANZROSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9549  -16.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537  -17.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618  -17.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715  -17.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686  -16.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600  -16.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798  -17.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869  -17.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952  -17.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023  -17.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965  -18.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106  -17.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471  -16.1458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0748  -16.1394    0.0000 Cl  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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  1 13  1  0
  5 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285946

   METHYL 3-(2,4-DICHLOROPHENYL)ACRYLATE

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: 231.08

Molecular Weight (Monoisotopic): 229.9901

AlogP: 3.18

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.58

Np Likeness Score: -0.61

References

1. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S.  (2000)  Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides,  25  (3): [10.1584/jpestics.25.263]

Source

Source(1):

• Scientific Literature