(E)-1-(2,5-dimethylfuran-3-yl)-3-(5-ethylfuran-2-yl)prop-2-en-1-one

ID: ALA2297200

Chembl Id: CHEMBL2297200

PubChem CID: 76324108

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(/C=C/C(=O)c2cc(C)oc2C)o1

Standard InChI:  InChI=1S/C15H16O3/c1-4-12-5-6-13(18-12)7-8-15(16)14-9-10(2)17-11(14)3/h5-9H,4H2,1-3H3/b8-7+

Standard InChI Key:  IZRNNQUYVVOAJW-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA2297200

   (E)-1-(2,5-dimethylfuran-3-yl)-3-(5-ethylfuran-2-yl)prop-2-en-1-one

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: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 43.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: -0.65

References

1. Raj CGD, Sarojini BK, Hegde S, Sreenivasa S, Ravikumar YS, Bhanuprakash V, Revanaiah Y, Ragavendra R.  (2013)  In vitro biological activities of new heterocyclic chalcone derivatives,  22  (5): [10.1007/s00044-012-0193-9]

Source

Source(1):

• Scientific Literature