7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene

ID: ALA2289543

Cas Number: 65383-73-5

PubChem CID: 127846

Max Phase: Preclinical

Molecular Formula: C14H18O3

Molecular Weight: 234.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc2c(cc1OC)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3

Standard InChI Key:  RFJPSAYWKBGVAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.0986   -3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5222   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723   -3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   -3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872   -2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   -3.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5961   -3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3132   -2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5985   -1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657   -1.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643   -3.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0569   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -3.6161    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
  4 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289543

   7-Ethoxy-6-methoxy-2,2-dimethylchromene

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: 234.29

Molecular Weight (Monoisotopic): 234.1256

AlogP: 3.28

#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: 2.92

CX LogD: 2.92

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: 1.51

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