phenethyl benzoate

ID: ALA2252208

Cas Number: 94-47-3

PubChem CID: 7194

Product Number: P693396, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H14O2

Molecular Weight: 226.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCCc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2

Standard InChI Key:  OSORMYZMWHVFOZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8447   -2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -3.3535    0.0000 O   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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252208

   PhenethylBenzoate

Molecule Features

Natural Product: Yes

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: 226.28

Molecular Weight (Monoisotopic): 226.0994

AlogP: 3.09

#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: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -0.25

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays