7-(cyclopentyloxy)-6-methoxy-2,2,5-trimethyl-2H-chromene

ID: ALA2289539

Cas Number: 120623-24-7

PubChem CID: 183546

Max Phase: Preclinical

Molecular Formula: C18H24O3

Molecular Weight: 288.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(OC2CCCC2)cc2c(c1C)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C18H24O3/c1-12-14-9-10-18(2,3)21-15(14)11-16(17(12)19-4)20-13-7-5-6-8-13/h9-11,13H,5-8H2,1-4H3

Standard InChI Key:  OZFNASMNVLDJPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   23.0712   -8.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2829   -7.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4948   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4461   -7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4449   -7.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1530   -8.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1512   -6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598   -7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8586   -7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5687   -8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2857   -7.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5711   -6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1488   -5.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7383   -6.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7381   -5.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7369   -8.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7363   -9.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0784   -9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3303  -10.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476  -10.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4006   -9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
  7 13  1  0
  4 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289539

   7-Cyclopentyloxy-6-methoxy-2,2,5-trimethylchromene

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: 288.39

Molecular Weight (Monoisotopic): 288.1725

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: 1.97

References

1. FONAGY A, TIMAR T, SEBOK P, DARVAS B, KULCSAR P, VARJAS L.  (1991)  Morphogenetic and Toxic Activity of Seven Novel 2, 2-Dimethylchromene Derivatives on Larvae of Oncopeltus fasciatus and Pieris brassicae,  16  (2): [10.1584/jpestics.16.267]

Source

Source(1):

• Scientific Literature