propyl 3-(2,4-dichlorophenyl)acrylate

ID: ALA2285948

PubChem CID: 76309125

Max Phase: Preclinical

Molecular Formula: C12H12Cl2O2

Molecular Weight: 259.13

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)8-11(9)14/h3-6,8H,2,7H2,1H3/b6-4+

Standard InChI Key:  RSERJBPIFHFLKS-GQCTYLIASA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   22.8634  -16.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8623  -17.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5703  -17.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2800  -17.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2772  -16.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5685  -16.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9883  -17.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6954  -17.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4038  -17.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1108  -17.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4050  -18.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8192  -17.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5262  -17.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2346  -17.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1556  -16.1046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.9833  -16.0981    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
 12 13  1  0
 13 14  1  0
  1 15  1  0
  5 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285948

   PROPYL 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: 259.13

Molecular Weight (Monoisotopic): 258.0214

AlogP: 3.96

#Rotatable Bonds: 4

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: 4.60

CX LogD: 4.60

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -0.72

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