3,7-dimethyloct-6-enyl 3-(4-chlorophenyl)acrylate

ID: ALA2285944

PubChem CID: 76312832

Max Phase: Preclinical

Molecular Formula: C19H25ClO2

Molecular Weight: 320.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCCC(C)CCOC(=O)/C=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H25ClO2/c1-15(2)5-4-6-16(3)13-14-22-19(21)12-9-17-7-10-18(20)11-8-17/h5,7-12,16H,4,6,13-14H2,1-3H3/b12-9+

Standard InChI Key:  JPGHYEGPCRCEHW-FMIVXFBMSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   25.5397  -12.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2305  -11.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9540  -12.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9866  -13.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6448  -11.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3683  -12.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4009  -13.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1243  -13.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1570  -14.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8152  -13.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8162  -11.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5687  -11.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5675  -11.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2756  -12.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853  -11.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9824  -11.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2738  -10.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6936  -12.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4007  -11.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1090  -12.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1103  -13.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8609  -10.7598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 11  1  0
 20 21  2  0
 12 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285944

   3,7-DIMETHYLOCT-6-ENYL 3-(4-CHLOROPHENYL)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: 320.86

Molecular Weight (Monoisotopic): 320.1543

AlogP: 5.67

#Rotatable Bonds: 8

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.35

Np Likeness Score: 0.90

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