1-(2-ethylbutyl)-4-(3-propoxypropoxy)benzene

ID: ALA2272185

PubChem CID: 76326998

Max Phase: Preclinical

Molecular Formula: C18H30O2

Molecular Weight: 278.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOCCCOc1ccc(CC(CC)CC)cc1

Standard InChI:  InChI=1S/C18H30O2/c1-4-12-19-13-7-14-20-18-10-8-17(9-11-18)15-16(5-2)6-3/h8-11,16H,4-7,12-15H2,1-3H3

Standard InChI Key:  DYUCMUSLCHASBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6441   -7.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -9.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -8.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579   -7.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -7.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -7.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -8.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -9.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -9.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   -8.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -9.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -8.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -9.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7224   -8.6808    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
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272185

   1-(2-Ethylbutyl)-4-(3-propoxypropoxy)benzene

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: 278.44

Molecular Weight (Monoisotopic): 278.2246

AlogP: 4.86

#Rotatable Bonds: 11

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.54

Np Likeness Score: -0.25

References

1. Sree Latha R, Vijayaraj R, Padmanabhan J, Azhagiya Singam ER, Chitra K, Subramanian V.  (2013)  3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae,  22  (12): [10.1007/s00044-013-0585-5]

Source

Source(1):

• Scientific Literature