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

ID: ALA2289541

Cas Number: 117902-88-2

PubChem CID: 189530

Max Phase: Preclinical

Molecular Formula: C16H18O3

Molecular Weight: 258.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOc1cc2c(c(C)c1OC)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C16H18O3/c1-6-9-18-14-10-13-12(11(2)15(14)17-5)7-8-16(3,4)19-13/h1,7-8,10H,9H2,2-5H3

Standard InChI Key:  BQVBBUMCYMCPKM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.9255   -8.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372   -8.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -8.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -8.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -8.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -7.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -8.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -8.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -6.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -5.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -6.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -8.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -8.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -8.8241    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  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289541

   6-Methoxy-2,2,5-trimethyl-7-prop-2-ynoxychromene

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: 258.32

Molecular Weight (Monoisotopic): 258.1256

AlogP: 3.20

#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: 3.30

CX LogD: 3.30

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 1.32

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