phenethyl 3-(4-isopropylphenyl)acrylate

ID: ALA2286145

PubChem CID: 76312849

Max Phase: Preclinical

Molecular Formula: C20H22O2

Molecular Weight: 294.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(/C=C/C(=O)OCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C20H22O2/c1-16(2)19-11-8-18(9-12-19)10-13-20(21)22-15-14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3/b13-10+

Standard InChI Key:  XISZUGWIHMRJHS-JLHYYAGUSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   11.7158  -16.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7146  -17.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227  -17.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323  -17.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1295  -16.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209  -16.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407  -17.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478  -17.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2561  -17.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632  -17.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2574  -18.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6715  -17.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3786  -17.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0080  -16.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078  -15.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3004  -16.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0869  -17.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840  -18.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7916  -18.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4996  -18.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4957  -17.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7876  -17.2512    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
  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
  1 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286145

   PHENETHYL 3-(4-ISOPROPYLPHENYL)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: 294.39

Molecular Weight (Monoisotopic): 294.1620

AlogP: 4.61

#Rotatable Bonds: 6

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: 5.77

CX LogD: 5.77

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: 0.03

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