7-sec-butoxy-6-methoxy-2,2,5-trimethyl-2H-chromene

ID: ALA2289540

PubChem CID: 76320319

Max Phase: Preclinical

Molecular Formula: C17H24O3

Molecular Weight: 276.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)Oc1cc2c(c(C)c1OC)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C17H24O3/c1-7-11(2)19-15-10-14-13(12(3)16(15)18-6)8-9-17(4,5)20-14/h8-11H,7H2,1-6H3

Standard InChI Key:  RQTQZGFLXKFQKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   15.8940   -8.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1057   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3175   -8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2688   -7.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2677   -8.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9757   -8.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9739   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6826   -7.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6814   -8.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3915   -8.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1085   -7.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3938   -6.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9715   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5610   -6.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5608   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5597   -8.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8523   -8.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1442   -8.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8529   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369   -8.0151    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
 17 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289540

   7-Butan-2-yloxy-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: 276.38

Molecular Weight (Monoisotopic): 276.1725

AlogP: 4.37

#Rotatable Bonds: 4

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: 4.37

CX LogD: 4.37

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: 1.56

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