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

ID: ALA2289545

Cas Number: 117902-90-6

PubChem CID: 189532

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H20O3/c1-6-17-13-9-12-11(10(2)14(13)16-5)7-8-15(3,4)18-12/h7-9H,6H2,1-5H3

Standard InChI Key:  DNCKBISYXNDIQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   29.4725   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6842   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8961   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   -2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8463   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5543   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5525   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2611   -2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2600   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9701   -3.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6871   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9724   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5501   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1396   -1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1394   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1382   -3.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4309   -3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7228   -3.6243    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
M  END

Alternative Forms

1. Parent:

   

   ALA2289545

   7-Ethoxy-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: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 3.59

#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: 3.43

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: 1.64

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