(Z)-phenethyl 3-phenylacrylate

ID: ALA2252207

Cas Number: 107584-56-5

PubChem CID: 25022053

Max Phase: Preclinical

Molecular Formula: C17H16O2

Molecular Weight: 252.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C\c1ccccc1)OCCc1ccccc1

Standard InChI:  InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11-

Standard InChI Key:  MJQVZIANGRDJBT-QXMHVHEDSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.5738   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5726   -2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986   -2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7060   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1256   -1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8389   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2327   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8420   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5086   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4851   -3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1849   -4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9298   -3.1121    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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252207

   Phenethyl cinnamate, (Z)-

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: 252.31

Molecular Weight (Monoisotopic): 252.1150

AlogP: 3.49

#Rotatable Bonds: 5

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: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: 0.17

References

1. Labbé C, Faini F, Villagrán C, Coll J, Rycroft DS..  (2005)  Antifungal and insect antifeedant 2-phenylethanol esters from the liverwort Balantiopsis cancellata from Chile.,  53  (2): [PMID:15656657] [10.1021/jf048935c]

Source

Source(1):

• Scientific Literature