6-methoxy-2,2,5-trimethyl-7-propoxy-2H-chromene

ID: ALA2289542

Cas Number: 120623-22-5

PubChem CID: 183545

Max Phase: Preclinical

Molecular Formula: C16H22O3

Molecular Weight: 262.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1cc2c(c(C)c1OC)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C16H22O3/c1-6-9-18-14-10-13-12(11(2)15(14)17-5)7-8-16(3,4)19-13/h7-8,10H,6,9H2,1-5H3

Standard InChI Key:  QWVBEWVACFYIJH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   37.8797   -3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0914   -3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3033   -4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2546   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2534   -3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9615   -3.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9597   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6683   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6671   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3772   -3.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0942   -2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3796   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9573   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5468   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5466   -1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5454   -3.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8380   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1300   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4226   -3.2276    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289542

   6-Methoxy-2,2,5-trimethyl-7-propoxychromene

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: 262.35

Molecular Weight (Monoisotopic): 262.1569

AlogP: 3.98

#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: 3.95

CX LogD: 3.95

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: 1.61

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