3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate

ID: ALA3355306

PubChem CID: 118720732

Max Phase: Preclinical

Molecular Formula: C18H25ClO2

Molecular Weight: 308.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H25ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-10,15H,4,6,11-13H2,1-3H3

Standard InChI Key:  QJHKRRTUGOUVQN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0624   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -4.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313   -3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392   -3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -4.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467   -3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546   -3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1602   -4.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8687   -4.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657   -3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580   -3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772   -4.7328    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  1  2  0
  4  2  1  0
  5  3  1  0
  6  5  1  0
  7  1  1  0
  8  1  1  0
  9  2  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3355306

   ---

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: 308.85

Molecular Weight (Monoisotopic): 308.1543

AlogP: 5.20

#Rotatable Bonds: 8

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: 0.59

References

1. Ortar G, Schiano Moriello A, Morera E, Nalli M, Di Marzo V, De Petrocellis L..  (2014)  Effect of acyclic monoterpene alcohols and their derivatives on TRP channels.,  24  (23): [PMID:25455494] [10.1016/j.bmcl.2014.10.012]

Source

Source(1):

• Scientific Literature