ethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-3,4-dihydro-2H-pyran-5-carboxylate

ID: ALA2286103

Cas Number: 90936-96-2

PubChem CID: 185056

Max Phase: Preclinical

Molecular Formula: C17H20O4

Molecular Weight: 288.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(c2ccccc2)OC(CC)C(C)C1=O

Standard InChI:  InChI=1S/C17H20O4/c1-4-13-11(3)15(18)14(17(19)20-5-2)16(21-13)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3

Standard InChI Key:  JIIDXWVQFJHIRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   17.2669  -15.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658  -16.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9738  -17.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6835  -16.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6806  -15.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9720  -15.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5564  -15.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5562  -14.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8488  -15.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2638  -14.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2636  -13.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3918  -17.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3931  -17.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3868  -15.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9696  -14.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5596  -17.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8520  -16.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1444  -17.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1433  -17.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557  -18.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5603  -17.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  7  9  2  0
  1  7  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
  5 14  1  0
  6 15  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286103

   Ethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-3,4-dihydro-2h-pyran-5-carboxylate

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: 288.34

Molecular Weight (Monoisotopic): 288.1362

AlogP: 2.97

#Rotatable Bonds: 4

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: 0.37

References

1. BOGER P.  (1996)  Mode of Action of Herbicides Affecting Carotenogenesis,  21  (4): [10.1584/jpestics.21.473]

Source

Source(1):

• Scientific Literature