7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c]isoxazole-3-carbaldehyde

ID: ALA2272542

PubChem CID: 76312587

Max Phase: Preclinical

Molecular Formula: C13H10ClNO3

Molecular Weight: 263.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1onc2c1CCOC2c1ccccc1Cl

Standard InChI:  InChI=1S/C13H10ClNO3/c14-10-4-2-1-3-8(10)13-12-9(5-6-17-13)11(7-16)18-15-12/h1-4,7,13H,5-6H2

Standard InChI Key:  UHNIAFMIXGZCGR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.0476  -13.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476  -14.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570  -15.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664  -14.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294  -12.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570  -13.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642  -13.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734  -13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383  -12.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346  -13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359  -12.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278  -12.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162  -12.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213  -13.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340  -13.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -13.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476  -12.2111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3187  -13.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  6  7  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 11 17  1  0
 16 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272542

   7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c][1,2]oxazole-3-carbaldehyde

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: 263.68

Molecular Weight (Monoisotopic): 263.0349

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 52.33

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.47

References

1. Kim HJ, Jang JY, Chung KH, Lee JH..  (1999)  Synthesis and Fungicidal Activities of 4,5-Dihydro-7H-pyrano[3,4-c]isoxazole Derivatives.,  63  (3): [PMID:27393257] [10.1271/bbb.63.494]

Source

Source(1):

• Scientific Literature